1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid

C14H16ClNO4 — CID 136556545

IUPAC1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
SMILESCOC1(C(=O)O)CCN(C(=O)c2cccc(C)c2Cl)C1
InChIInChI=1S/C14H16ClNO4/c1-9-4-3-5-10(11(9)15)12(17)16-7-6-14(8-16,20-2)13(18)19/h3-5H,6-8H2,1-2H3,(H,18,19)
InChIKeyXSYRYAZIJOUCPP-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.96
Rot. Bonds3

About 1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid

1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid (PubChem CID 136556545) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
PubChem CID136556545
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
SMILESCOC1(C(=O)O)CCN(C(=O)c2cccc(C)c2Cl)C1
InChIInChI=1S/C14H16ClNO4/c1-9-4-3-5-10(11(9)15)12(17)16-7-6-14(8-16,20-2)13(18)19/h3-5H,6-8H2,1-2H3,(H,18,19)
InChIKeyXSYRYAZIJOUCPP-UHFFFAOYSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-2-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
CID 136556548
1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
CID 136556535
(2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 135101178
1-(2-chloro-3-methylbenzoyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162439
1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81454562
3-amino-1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323701
1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 81454925
(4,4-dimethylpiperidin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103639314
[4-(2-chloro-3-methylbenzoyl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 166358091
4-(2-chloro-3-methylbenzoyl)-1-methylpiperazin-2-one
CID 25269445
(3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135103416
(2-hydroxy-3-methylphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392968

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid (CID 136556545) is 1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid is COC1(C(=O)O)CCN(C(=O)c2cccc(C)c2Cl)C1.
What is the InChIKey of 1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid?
The InChIKey is XSYRYAZIJOUCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-9-4-3-5-10(11(9)15)12(17)16-7-6-14(8-16,20-2)13(18)19/h3-5H,6-8H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid?
1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136556545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).