(3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid

C16H19ClFNO3 — CID 70730443

IUPAC(3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)c2c(F)ccc(C)c2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C16H19ClFNO3/c1-3-4-10-7-19(8-11(10)16(21)22)15(20)13-12(18)6-5-9(2)14(13)17/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyGJBMXVMLGXJTMF-GHMZBOCLSA-N
MW327.78 g/mol
LogP3.36
Rot. Bonds4

About (3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 70730443) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is (3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid
PubChem CID70730443
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name(3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)c2c(F)ccc(C)c2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C16H19ClFNO3/c1-3-4-10-7-19(8-11(10)16(21)22)15(20)13-12(18)6-5-9(2)14(13)17/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyGJBMXVMLGXJTMF-GHMZBOCLSA-N
XLogP3.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid (CID 70730443) is (3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(C(=O)c2c(F)ccc(C)c2Cl)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is GJBMXVMLGXJTMF-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-3-4-10-7-19(8-11(10)16(21)22)15(20)13-12(18)6-5-9(2)14(13)17/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 327.78 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70730443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).