tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

C31H39FN2O3 — CID 123172135

IUPACtert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCCC(C)CC=C(c1ccc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)oc2c1)c1ccc(F)cc1C
InChIInChI=1S/C31H39FN2O3/c1-7-20(2)8-11-26(25-12-10-24(32)18-21(25)3)23-9-13-27-28(19-23)36-29(33-27)22-14-16-34(17-15-22)30(35)37-31(4,5)6/h9-13,18-20,22H,7-8,14-17H2,1-6H3
InChIKeyIBBAENCZZBGDOC-UHFFFAOYSA-N
MW506.66 g/mol
LogP8.26
Rot. Bonds6

About tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (PubChem CID 123172135) has the molecular formula C31H39FN2O3 and a molecular weight of 506.66 g/mol. Its IUPAC name is tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
PubChem CID123172135
Molecular FormulaC31H39FN2O3
Molecular Weight506.66 g/mol
Exact Mass506.29
IUPAC Nametert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCCC(C)CC=C(c1ccc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)oc2c1)c1ccc(F)cc1C
InChIInChI=1S/C31H39FN2O3/c1-7-20(2)8-11-26(25-12-10-24(32)18-21(25)3)23-9-13-27-28(19-23)36-29(33-27)22-14-16-34(17-15-22)30(35)37-31(4,5)6/h9-13,18-20,22H,7-8,14-17H2,1-6H3
InChIKeyIBBAENCZZBGDOC-UHFFFAOYSA-N
XLogP8.26
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114210
tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate
CID 144923885
tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate
CID 58221982
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
CID 107091958
tert-butyl 4-[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 59486870
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate
CID 103554020
propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71263395
2-cyclohexyl-1,3-benzoxazole-6-carboxylic acid
CID 66771669
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (CID 123172135) is tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is CCC(C)CC=C(c1ccc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)oc2c1)c1ccc(F)cc1C.
What is the InChIKey of tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is IBBAENCZZBGDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O3/c1-7-20(2)8-11-26(25-12-10-24(32)18-21(25)3)23-9-13-27-28(19-23)36-29(33-27)22-14-16-34(17-15-22)30(35)37-31(4,5)6/h9-13,18-20,22H,7-8,14-17H2,1-6H3.
What are the key properties of tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 506.66 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[1-(4-fluoro-2-methylphenyl)-4-methylhex-1-enyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123172135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).