(3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid

C17H23NO4 — CID 120952834

IUPAC(3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc(C(C)CC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C17H23NO4/c1-11(13-5-4-6-14(8-13)22-3)7-16(19)18-9-12(2)15(10-18)17(20)21/h4-6,8,11-12,15H,7,9-10H2,1-3H3,(H,20,21)/t11?,12-,15-/m1/s1
InChIKeyUZAUNZGBZYZTQD-AADWAWOOSA-N
MW305.37 g/mol
LogP2.37
Rot. Bonds5

About (3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952834) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952834
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc(C(C)CC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C17H23NO4/c1-11(13-5-4-6-14(8-13)22-3)7-16(19)18-9-12(2)15(10-18)17(20)21/h4-6,8,11-12,15H,7,9-10H2,1-3H3,(H,20,21)/t11?,12-,15-/m1/s1
InChIKeyUZAUNZGBZYZTQD-AADWAWOOSA-N
XLogP2.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120951995
3-(3-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 82090911
1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxamide
CID 110675703
(2R)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124688281
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 119595798
(3S)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124688292
ethyl 1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxylate
CID 110675706
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
CID 119624500
(3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one
CID 97018484
N-(2-aminoethyl)-1-[3-(3-methoxyphenyl)butanoyl]piperidine-3-carboxamide
CID 119481601
(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 97018474
1-cyclohexyl-3-(3-methoxyphenyl)butan-1-one
CID 123909157

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952834) is (3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid is COc1cccc(C(C)CC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UZAUNZGBZYZTQD-AADWAWOOSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11(13-5-4-6-14(8-13)22-3)7-16(19)18-9-12(2)15(10-18)17(20)21/h4-6,8,11-12,15H,7,9-10H2,1-3H3,(H,20,21)/t11?,12-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(3-methoxyphenyl)butanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).