1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid

C16H22N2O3 — CID 102782795

IUPAC1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCCc1ccccc1CNC(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-12-6-4-5-7-13(12)10-17-16(21)18-9-8-11(2)14(18)15(19)20/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyJLQCQHYTTUDVMU-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.25
Rot. Bonds4

About 1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid

1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102782795) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102782795
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCCc1ccccc1CNC(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-12-6-4-5-7-13(12)10-17-16(21)18-9-8-11(2)14(18)15(19)20/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyJLQCQHYTTUDVMU-UHFFFAOYSA-N
XLogP2.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-ethylphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64695971
1-[(4-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781705
3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102781918
1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781965
3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782899
(2S,4S)-1-[(2-ethylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712406
(2S,4R)-1-[(2-ethylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64693701
3-methyl-1-(1,3-thiazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102783080
3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 107071273
1-[(2-chlorophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382598
1-(cyclobutylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102781779
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781899

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102782795) is 1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid is CCc1ccccc1CNC(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is JLQCQHYTTUDVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-12-6-4-5-7-13(12)10-17-16(21)18-9-8-11(2)14(18)15(19)20/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102782795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).