(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid

C13H13Cl2NO3 — CID 114085408

IUPAC(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc(Cl)ccc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C13H13Cl2NO3/c1-7-5-16(6-10(7)13(18)19)12(17)9-4-8(14)2-3-11(9)15/h2-4,7,10H,5-6H2,1H3,(H,18,19)/t7-,10-/m1/s1
InChIKeyICLZCBAWTXLBTJ-GMSGAONNSA-N
MW302.16 g/mol
LogP2.79
Rot. Bonds2

About (3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114085408) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is (3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114085408
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc(Cl)ccc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C13H13Cl2NO3/c1-7-5-16(6-10(7)13(18)19)12(17)9-4-8(14)2-3-11(9)15/h2-4,7,10H,5-6H2,1H3,(H,18,19)/t7-,10-/m1/s1
InChIKeyICLZCBAWTXLBTJ-GMSGAONNSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720312
(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952825
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
1-(3,6-dichloropyridazine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720662
(3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112045
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 82832872
1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81322982
(3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952941
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085401

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 114085408) is (3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2cc(Cl)ccc2Cl)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ICLZCBAWTXLBTJ-GMSGAONNSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-7-5-16(6-10(7)13(18)19)12(17)9-4-8(14)2-3-11(9)15/h2-4,7,10H,5-6H2,1H3,(H,18,19)/t7-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 302.16 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).