1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C15H20N2O3 — CID 106900468

IUPAC1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CNC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C15H20N2O3/c1-2-11-3-5-12(6-4-11)9-16-15(20)17-8-7-13(10-17)14(18)19/h3-6,13H,2,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyXVVXJSRPCGOLRF-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.87
Rot. Bonds4

About 1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 106900468) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID106900468
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CNC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C15H20N2O3/c1-2-11-3-5-12(6-4-11)9-16-15(20)17-8-7-13(10-17)14(18)19/h3-6,13H,2,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyXVVXJSRPCGOLRF-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015109
1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015342
1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
2-[1-[(4-ethylphenyl)methylcarbamoyl]azetidin-3-yl]propanoic acid
CID 106900508
1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76985410
1-(1H-pyrazol-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031407
1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032285
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 106005646
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
N-benzyl-3-ethyl-4-(methylamino)piperidine-1-carboxamide
CID 107652895
1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122013875

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 106900468) is 1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is CCc1ccc(CNC(=O)N2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XVVXJSRPCGOLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-11-3-5-12(6-4-11)9-16-15(20)17-8-7-13(10-17)14(18)19/h3-6,13H,2,7-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106900468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).