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

C17H23NO4 — CID 124686852

IUPAC(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H](C)CC(=O)N2CC[C@](C)(C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO4/c1-12(13-4-6-14(22-3)7-5-13)10-15(19)18-9-8-17(2,11-18)16(20)21/h4-7,12H,8-11H2,1-3H3,(H,20,21)/t12-,17+/m1/s1
InChIKeyPETHZHPYRJQMOP-PXAZEXFGSA-N
MW305.37 g/mol
LogP2.51
Rot. Bonds5

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

(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124686852) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124686852
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H](C)CC(=O)N2CC[C@](C)(C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO4/c1-12(13-4-6-14(22-3)7-5-13)10-15(19)18-9-8-17(2,11-18)16(20)21/h4-7,12H,8-11H2,1-3H3,(H,20,21)/t12-,17+/m1/s1
InChIKeyPETHZHPYRJQMOP-PXAZEXFGSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686012
(3R)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686007
(3S)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124688292
3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119256999
(3R)-1-[(2R)-3-(4-methoxyphenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686578
(3R)-1-[(3S)-3-(2-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686206
1-[2-(4-methoxyphenyl)propyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046366
1-[2-(4-methoxyphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257095
(3R)-1-[4-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686375
(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693043
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873
3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119579126

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124686852) is (3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid is COc1ccc([C@H](C)CC(=O)N2CC[C@](C)(C(=O)O)C2)cc1.
What is the InChIKey of (3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PETHZHPYRJQMOP-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(13-4-6-14(22-3)7-5-13)10-15(19)18-9-8-17(2,11-18)16(20)21/h4-7,12H,8-11H2,1-3H3,(H,20,21)/t12-,17+/m1/s1.
What are the key properties of (3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124686852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).