(2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C30H40N2O2 — CID 501059

About (2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 501059) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is (2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 501059
• Molecular Formula: C30H40N2O2
• Molecular Weight: 460.66 g/mol
• Exact Mass: 460.31
• IUPAC Name: (2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](C1CC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C30H40N2O2/c33-30(34)29(26-14-15-26)32-21-27(28(22-32)25-12-5-2-6-13-25)20-31-18-16-24(17-19-31)11-7-10-23-8-3-1-4-9-23/h1-6,8-9,12-13,24,26-29H,7,10-11,14-22H2,(H,33,34)/t27-,28+,29+/m0/s1
• InChIKey: OPTDOXJRILUDSH-ZGIBFIJWSA-N
• XLogP: 5.30
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 501059) is (2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.

What is the InChIKey of (2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is OPTDOXJRILUDSH-ZGIBFIJWSA-N. The full InChI is InChI=1S/C30H40N2O2/c33-30(34)29(26-14-15-26)32-21-27(28(22-32)25-12-5-2-6-13-25)20-31-18-16-24(17-19-31)11-7-10-23-8-3-1-4-9-23/h1-6,8-9,12-13,24,26-29H,7,10-11,14-22H2,(H,33,34)/t27-,28+,29+/m0/s1.

What are the key properties of (2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

(2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 460.66 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 501059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).