tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate

C28H38N2O3 — CID 178151378

IUPACtert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
SMILESCc1ccc(OC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C28H38N2O3/c1-20-6-14-25(15-7-20)32-26(24-12-10-23(11-13-24)22-8-9-22)19-29-16-17-30(21(2)18-29)27(31)33-28(3,4)5/h6-7,10-15,21-22,26H,8-9,16-19H2,1-5H3/t21-,26?/m1/s1
InChIKeyBYPGSDMDEYEMKY-OSMGYRLQSA-N
MW450.62 g/mol
LogP5.93
Rot. Bonds6

About tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178151378) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178151378
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Nametert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
SMILESCc1ccc(OC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C28H38N2O3/c1-20-6-14-25(15-7-20)32-26(24-12-10-23(11-13-24)22-8-9-22)19-29-16-17-30(21(2)18-29)27(31)33-28(3,4)5/h6-7,10-15,21-22,26H,8-9,16-19H2,1-5H3/t21-,26?/m1/s1
InChIKeyBYPGSDMDEYEMKY-OSMGYRLQSA-N
XLogP5.93
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178151057
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149905
tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150345
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid
CID 178151087
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid
CID 178149169
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 178151501
6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid
CID 178149449
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methoxycarbonyl-2-methylbenzoic acid
CID 178151016
4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149876
tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149113
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl (2R)-4-[(2S)-2-[(6-bromo-2-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149505

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate (CID 178151378) is tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate is Cc1ccc(OC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C3CC3)cc2)cc1.
What is the InChIKey of tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BYPGSDMDEYEMKY-OSMGYRLQSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-20-6-14-25(15-7-20)32-26(24-12-10-23(11-13-24)22-8-9-22)19-29-16-17-30(21(2)18-29)27(31)33-28(3,4)5/h6-7,10-15,21-22,26H,8-9,16-19H2,1-5H3/t21-,26?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 450.62 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178151378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).