(2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid

C29H39N3O2 — CID 59959093

IUPAC(2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3cccnc3)CC2)C1
InChIInChI=1S/C29H39N3O2/c33-29(34)28(24-10-5-2-6-11-24)32-20-26(27(21-32)23-8-3-1-4-9-23)19-31-16-13-22(14-17-31)25-12-7-15-30-18-25/h1,3-4,7-9,12,15,18,22,24,26-28H,2,5-6,10-11,13-14,16-17,19-21H2,(H,33,34)/t26-,27?,28+/m0/s1
InChIKeyNMLNFOJBPFPMAE-RSTHSURTSA-N
MW461.65 g/mol
LogP5.01
Rot. Bonds7

About (2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 59959093) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid
PubChem CID59959093
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name(2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3cccnc3)CC2)C1
InChIInChI=1S/C29H39N3O2/c33-29(34)28(24-10-5-2-6-11-24)32-20-26(27(21-32)23-8-3-1-4-9-23)19-31-16-13-22(14-17-31)25-12-7-15-30-18-25/h1,3-4,7-9,12,15,18,22,24,26-28H,2,5-6,10-11,13-14,16-17,19-21H2,(H,33,34)/t26-,27?,28+/m0/s1
InChIKeyNMLNFOJBPFPMAE-RSTHSURTSA-N
XLogP5.01
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]acetic acid
CID 20664167
2-[3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664207
(2R)-2-[(3S)-3-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 148692134
(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59959049
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 59958987
(2R)-2-[(3S,4S)-3-[[4-(benzotriazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664159
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid
CID 59959047
2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20672542
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59959057
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20672355
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20664142
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-4-phenylpyrrolidin-1-ium-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
CID 159561398

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid (CID 59959093) is (2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3cccnc3)CC2)C1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is NMLNFOJBPFPMAE-RSTHSURTSA-N. The full InChI is InChI=1S/C29H39N3O2/c33-29(34)28(24-10-5-2-6-11-24)32-20-26(27(21-32)23-8-3-1-4-9-23)19-31-16-13-22(14-17-31)25-12-7-15-30-18-25/h1,3-4,7-9,12,15,18,22,24,26-28H,2,5-6,10-11,13-14,16-17,19-21H2,(H,33,34)/t26-,27?,28+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 461.65 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 59959093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).