(3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid

C16H20ClNO3 — CID 120951924

IUPAC(3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C(C)(C)c2cccc(Cl)c2)C[C@H]1C(=O)O
InChIInChI=1S/C16H20ClNO3/c1-10-8-18(9-13(10)14(19)20)15(21)16(2,3)11-5-4-6-12(17)7-11/h4-7,10,13H,8-9H2,1-3H3,(H,19,20)/t10-,13-/m1/s1
InChIKeyOQKPTEBTJWXHTG-ZWNOBZJWSA-N
MW309.79 g/mol
LogP2.80
Rot. Bonds3

About (3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120951924) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120951924
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C(C)(C)c2cccc(Cl)c2)C[C@H]1C(=O)O
InChIInChI=1S/C16H20ClNO3/c1-10-8-18(9-13(10)14(19)20)15(21)16(2,3)11-5-4-6-12(17)7-11/h4-7,10,13H,8-9H2,1-3H3,(H,19,20)/t10-,13-/m1/s1
InChIKeyOQKPTEBTJWXHTG-ZWNOBZJWSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 110436627
2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644
2-(3-chlorophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119400424
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
2-(3-chlorophenyl)-2-methyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119488068
(3R,4R)-4-cyclopropyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979366
1-(2-fluoro-2-methylpropanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 130561860
1-[(3-chlorophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720767
(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085408
(3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950081
1-(2-amino-2-methylpropanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720560
2-[2-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185997

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120951924) is (3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)C(C)(C)c2cccc(Cl)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OQKPTEBTJWXHTG-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10-8-18(9-13(10)14(19)20)15(21)16(2,3)11-5-4-6-12(17)7-11/h4-7,10,13H,8-9H2,1-3H3,(H,19,20)/t10-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).