1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid

C15H19NO4 — CID 136556535

IUPAC1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
SMILESCOC1(C(=O)O)CCN(C(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C15H19NO4/c1-10-4-5-11(2)12(8-10)13(17)16-7-6-15(9-16,20-3)14(18)19/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyPWAIZWQQATZADC-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.62
Rot. Bonds3

About 1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid

1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid (PubChem CID 136556535) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
PubChem CID136556535
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
SMILESCOC1(C(=O)O)CCN(C(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C15H19NO4/c1-10-4-5-11(2)12(8-10)13(17)16-7-6-15(9-16,20-3)14(18)19/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyPWAIZWQQATZADC-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
CID 136556545
1-(2,5-dimethylbenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145288
1-(3-fluoro-2-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
CID 136556548
(2,5-dimethylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506872
(2,5-dimethylphenyl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone
CID 115276502
1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 81110258
(2,5-dimethylphenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone
CID 116750353
methyl 1-(2,5-dimethylbenzoyl)piperidine-4-carboxylate
CID 43404824
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905
1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid
CID 146136512
(2-methoxy-5-methylphenyl)-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 112534319
9-(2,5-dimethylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72858674

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid (CID 136556535) is 1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid is COC1(C(=O)O)CCN(C(=O)c2cc(C)ccc2C)C1.
What is the InChIKey of 1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid?
The InChIKey is PWAIZWQQATZADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-4-5-11(2)12(8-10)13(17)16-7-6-15(9-16,20-3)14(18)19/h4-5,8H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid?
1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136556535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).