3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane

C130H197F3N6O6 — CID 159774980

IUPAC3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane
SMILESCC(=O)N1CCN(Cc2cccc(C(C)(C)C)c2)CC1.CC(C)(C)c1cccc(C2CCOCC2)c1.CC(C)(C)c1cccc(CC2CCNCC2)c1.CC(C)(C)c1cccc(CC2CCOCC2O)c1.CC(C)(C)c1cccc(CN2CCN(CC(F)(F)F)CC2)c1.CC(C)N1CCC(Cc2cccc(C(C)(C)C)c2)C1.Cc1ccc(CC2CCOC2)cc1C(C)(C)C.Cc1ccc(CC2COC2)cc1C(C)(C)C
InChIInChI=1S/C18H29N.C17H25F3N2.C17H26N2O.C16H25N.C16H24O2.C16H24O.2C15H22O/c1-14(2)19-10-9-16(13-19)11-15-7-6-8-17(12-15)18(3,4)5;1-16(2,3)15-6-4-5-14(11-15)12-21-7-9-22(10-8-21)13-17(18,19)20;1-14(20)19-10-8-18(9-11-19)13-15-6-5-7-16(12-15)17(2,3)4;1-16(2,3)15-6-4-5-14(12-15)11-13-7-9-17-10-8-13;1-16(2,3)14-6-4-5-12(10-14)9-13-7-8-18-11-15(13)17;1-12-5-6-13(9-14-7-8-17-11-14)10-15(12)16(2,3)4;1-11-5-6-12(7-13-9-16-10-13)8-14(11)15(2,3)4;1-15(2,3)14-6-4-5-13(11-14)12-7-9-16-10-8-12/h6-8,12,14,16H,9-11,13H2,1-5H3;4-6,11H,7-10,12-13H2,1-3H3;5-7,12H,8-11,13H2,1-4H3;4-6,12-13,17H,7-11H2,1-3H3;4-6,10,13,15,17H,7-9,11H2,1-3H3;5-6,10,14H,7-9,11H2,1-4H3;5-6,8,13H,7,9-10H2,1-4H3;4-6,11-12H,7-10H2,1-3H3
InChIKeyNGPRRCNYCBVOIP-UHFFFAOYSA-N
MW1997.04 g/mol
LogP28.25
Rot. Bonds17

About 3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane

3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane (PubChem CID 159774980) has the molecular formula C130H197F3N6O6 and a molecular weight of 1997.04 g/mol. Its IUPAC name is 3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane.

Molecular Properties

Compound Name3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane
PubChem CID159774980
Molecular FormulaC130H197F3N6O6
Molecular Weight1997.04 g/mol
Exact Mass1995.52
IUPAC Name3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane
SMILESCC(=O)N1CCN(Cc2cccc(C(C)(C)C)c2)CC1.CC(C)(C)c1cccc(C2CCOCC2)c1.CC(C)(C)c1cccc(CC2CCNCC2)c1.CC(C)(C)c1cccc(CC2CCOCC2O)c1.CC(C)(C)c1cccc(CN2CCN(CC(F)(F)F)CC2)c1.CC(C)N1CCC(Cc2cccc(C(C)(C)C)c2)C1.Cc1ccc(CC2CCOC2)cc1C(C)(C)C.Cc1ccc(CC2COC2)cc1C(C)(C)C
InChIInChI=1S/C18H29N.C17H25F3N2.C17H26N2O.C16H25N.C16H24O2.C16H24O.2C15H22O/c1-14(2)19-10-9-16(13-19)11-15-7-6-8-17(12-15)18(3,4)5;1-16(2,3)15-6-4-5-14(11-15)12-21-7-9-22(10-8-21)13-17(18,19)20;1-14(20)19-10-8-18(9-11-19)13-15-6-5-7-16(12-15)17(2,3)4;1-16(2,3)15-6-4-5-14(12-15)11-13-7-9-17-10-8-13;1-16(2,3)14-6-4-5-12(10-14)9-13-7-8-18-11-15(13)17;1-12-5-6-13(9-14-7-8-17-11-14)10-15(12)16(2,3)4;1-11-5-6-12(7-13-9-16-10-13)8-14(11)15(2,3)4;1-15(2,3)14-6-4-5-13(11-14)12-7-9-16-10-8-12/h6-8,12,14,16H,9-11,13H2,1-5H3;4-6,11H,7-10,12-13H2,1-3H3;5-7,12H,8-11,13H2,1-4H3;4-6,12-13,17H,7-11H2,1-3H3;4-6,10,13,15,17H,7-9,11H2,1-3H3;5-6,10,14H,7-9,11H2,1-4H3;5-6,8,13H,7,9-10H2,1-4H3;4-6,11-12H,7-10H2,1-3H3
InChIKeyNGPRRCNYCBVOIP-UHFFFAOYSA-N
XLogP28.25
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001997.04
LogP ≤ 528.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane with MolForge

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Related Compounds

3-[(3-Tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;3-[(3-tert-butylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine;4-(3-tert-butylphenyl)oxane
CID 157168481
3-[(3-Tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;1-[(3-tert-butylphenyl)methyl]-4-methylsulfonylpiperazine;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;3-[(3-tert-butylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine;4-(3-tert-butylphenyl)oxane
CID 157508795
3-[(3-Tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;4-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpiperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;3-[(3-tert-butylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine;4-(3-tert-butylphenyl)oxane
CID 158118130

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane?
The IUPAC name of 3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane (CID 159774980) is 3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane.
What is the SMILES notation for 3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane?
The canonical SMILES for 3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane is CC(=O)N1CCN(Cc2cccc(C(C)(C)C)c2)CC1.CC(C)(C)c1cccc(C2CCOCC2)c1.CC(C)(C)c1cccc(CC2CCNCC2)c1.CC(C)(C)c1cccc(CC2CCOCC2O)c1.CC(C)(C)c1cccc(CN2CCN(CC(F)(F)F)CC2)c1.CC(C)N1CCC(Cc2cccc(C(C)(C)C)c2)C1.Cc1ccc(CC2CCOC2)cc1C(C)(C)C.Cc1ccc(CC2COC2)cc1C(C)(C)C.
What is the InChIKey of 3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane?
The InChIKey is NGPRRCNYCBVOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N.C17H25F3N2.C17H26N2O.C16H25N.C16H24O2.C16H24O.2C15H22O/c1-14(2)19-10-9-16(13-19)11-15-7-6-8-17(12-15)18(3,4)5;1-16(2,3)15-6-4-5-14(11-15)12-21-7-9-22(10-8-21)13-17(18,19)20;1-14(20)19-10-8-18(9-11-19)13-15-6-5-7-16(12-15)17(2,3)4;1-16(2,3)15-6-4-5-14(12-15)11-13-7-9-17-10-8-13;1-16(2,3)14-6-4-5-12(10-14)9-13-7-8-18-11-15(13)17;1-12-5-6-13(9-14-7-8-17-11-14)10-15(12)16(2,3)4;1-11-5-6-12(7-13-9-16-10-13)8-14(11)15(2,3)4;1-15(2,3)14-6-4-5-13(11-14)12-7-9-16-10-8-12/h6-8,12,14,16H,9-11,13H2,1-5H3;4-6,11H,7-10,12-13H2,1-3H3;5-7,12H,8-11,13H2,1-4H3;4-6,12-13,17H,7-11H2,1-3H3;4-6,10,13,15,17H,7-9,11H2,1-3H3;5-6,10,14H,7-9,11H2,1-4H3;5-6,8,13H,7,9-10H2,1-4H3;4-6,11-12H,7-10H2,1-3H3.
What are the key properties of 3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane?
3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane has a molecular weight of 1997.04 g/mol, XLogP of 28.25, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;1-[(3-tert-butylphenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine;4-(3-tert-butylphenyl)oxane is sourced from PubChem (CID 159774980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).