(2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid

C18H24N2O4 — CID 97415451

IUPAC(2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
SMILESCOc1cccc(C(=O)N2CC[C@H](N3CCCC3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H24N2O4/c1-24-15-6-4-5-13(11-15)17(21)20-10-7-14(12-16(20)18(22)23)19-8-2-3-9-19/h4-6,11,14,16H,2-3,7-10,12H2,1H3,(H,22,23)/t14-,16-/m0/s1
InChIKeyREZYAJDSJYCAKZ-HOCLYGCPSA-N
MW332.40 g/mol
LogP1.85
Rot. Bonds4

About (2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid

(2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid (PubChem CID 97415451) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
PubChem CID97415451
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
SMILESCOc1cccc(C(=O)N2CC[C@H](N3CCCC3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H24N2O4/c1-24-15-6-4-5-13(11-15)17(21)20-10-7-14(12-16(20)18(22)23)19-8-2-3-9-19/h4-6,11,14,16H,2-3,7-10,12H2,1H3,(H,22,23)/t14-,16-/m0/s1
InChIKeyREZYAJDSJYCAKZ-HOCLYGCPSA-N
XLogP1.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxybenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421987
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501
(4-cyclopentylpiperazin-1-yl)-(3-methoxyphenyl)methanone;oxalic acid
CID 17366000
(4-cycloheptylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 113074909
(2S)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828175
(2R)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828173
(2R)-1-(3-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 78922398
(2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 97391111
(2R)-1-(3-cyclopentyloxybenzoyl)piperidine-2-carboxylic acid
CID 99639499
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid (CID 97415451) is (2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid is COc1cccc(C(=O)N2CC[C@H](N3CCCC3)C[C@H]2C(=O)O)c1.
What is the InChIKey of (2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid?
The InChIKey is REZYAJDSJYCAKZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-24-15-6-4-5-13(11-15)17(21)20-10-7-14(12-16(20)18(22)23)19-8-2-3-9-19/h4-6,11,14,16H,2-3,7-10,12H2,1H3,(H,22,23)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid?
(2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid is sourced from PubChem (CID 97415451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).