(2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid

C33H40N2O3 — CID 501051

IUPAC(2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)[C@@H](c1ccccc1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H40N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-9,11-12,14-17,29-31,38H,10,13,18-25H2,(H,36,37)/t29-,30+,31+/m0/s1
InChIKeyHIMJKDLIRVULLJ-OJDZSJEKSA-N
MW512.69 g/mol
LogP5.38
Rot. Bonds10

About (2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid

(2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid (PubChem CID 501051) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid
PubChem CID501051
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)[C@@H](c1ccccc1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H40N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-9,11-12,14-17,29-31,38H,10,13,18-25H2,(H,36,37)/t29-,30+,31+/m0/s1
InChIKeyHIMJKDLIRVULLJ-OJDZSJEKSA-N
XLogP5.38
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexyl-2-{3-[4-hydroxy-4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]-4-phenyltetrahydro-1H-1-pyrrolyl}acetic acid
CID 501046
2-cyclohexyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501055
2-cyclobutyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501060
(R)-3-Cyclobutyl-2-{(3S,4S)-3-phenyl-4-[4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 501062
2-cyclopentyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}acetic acid
CID 501063
(R)-Cyclohexyl-((3S,4S)-3-{4-[3,3-difluoro-3-(4-fluoro-phenyl)-propyl]-piperidin-1-ylmethyl}-4-phenyl-pyrrolidin-1-yl)-acetic acid
CID 20672362
(R)-3-Cyclobutyl-2-{(S)-3-(3-fluoro-phenyl)-4-[4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 20672386
(R)-Cyclohexyl-{(3S,4S)-3-[4-hydroxy-4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid methyl ester
CID 501045
2-cyclohexyl-2-{3-[4-(4-fluorophenyl)hexahydro-1-pyridinylmethyl]-4-phenyltetrahydro-1H-1-pyrrolyl}acetic acid
CID 501057
3-cyclopropyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexahydro-1-pyridinylmethyl]tetrahydro-1H-1-pyrrolyl}propanoic acid
CID 44332684
(R)-3-cyclohexyl-2-((3S,4S)-3-((4-(3,3-difluoro-3-(4-fluorophenyl)propyl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)propanoic acid
CID 44565720
Cyclohexyl-{(S)-3-[4-hydroxy-4-(3-phenyl-propyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid benzyl ester
CID 501044

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid (CID 501051) is (2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid is O=C(O)[C@@H](c1ccccc1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid?
The InChIKey is HIMJKDLIRVULLJ-OJDZSJEKSA-N. The full InChI is InChI=1S/C33H40N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-9,11-12,14-17,29-31,38H,10,13,18-25H2,(H,36,37)/t29-,30+,31+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid?
(2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid has a molecular weight of 512.69 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 501051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).