(3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

C21H30N2O3 — CID 72892796

IUPAC(3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)C2(c3ccccc3)CCN(C)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C21H30N2O3/c1-15(2)17-13-23(14-18(17)19(24)25)20(26)21(9-11-22(3)12-10-21)16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyWGIDVPCKXAIEFP-ZWKOTPCHSA-N
MW358.48 g/mol
LogP2.47
Rot. Bonds4

About (3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72892796) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72892796
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)C2(c3ccccc3)CCN(C)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C21H30N2O3/c1-15(2)17-13-23(14-18(17)19(24)25)20(26)21(9-11-22(3)12-10-21)16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyWGIDVPCKXAIEFP-ZWKOTPCHSA-N
XLogP2.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72892796) is (3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(C(=O)C2(c3ccccc3)CCN(C)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is WGIDVPCKXAIEFP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15(2)17-13-23(14-18(17)19(24)25)20(26)21(9-11-22(3)12-10-21)16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of (3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72892796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).