1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid

C15H19ClN2O3 — CID 62979247

IUPAC1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C15H19ClN2O3/c1-10(11-5-7-12(16)8-6-11)17(2)15(21)18-9-3-4-13(18)14(19)20/h5-8,10,13H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyYKVUAXZLHAPXBJ-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.00
Rot. Bonds3

About 1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid

1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 62979247) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID62979247
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C15H19ClN2O3/c1-10(11-5-7-12(16)8-6-11)17(2)15(21)18-9-3-4-13(18)14(19)20/h5-8,10,13H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyYKVUAXZLHAPXBJ-UHFFFAOYSA-N
XLogP3.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[1-(3-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923305
(2R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922929
(2R)-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922876
1-[1-cyclopropylethyl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61202504
1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid
CID 64561952
1-[methyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186495
(2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365109
N-[1-(4-chlorophenyl)ethyl]-N-methylmorpholine-4-carboxamide
CID 115579428
2-[1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]azetidin-3-yl]acetic acid
CID 64618079
1-[2-(4-chlorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239854
(2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 66262701
(2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689630

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 62979247) is 1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid is CC(c1ccc(Cl)cc1)N(C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YKVUAXZLHAPXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-10(11-5-7-12(16)8-6-11)17(2)15(21)18-9-3-4-13(18)14(19)20/h5-8,10,13H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 310.78 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 62979247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).