1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid

C15H18ClN3O4 — CID 119354501

IUPAC1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCC(=O)N1CCC(C(=O)O)C1)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O4/c16-12-3-1-10(2-4-12)7-17-15(23)18-8-13(20)19-6-5-11(9-19)14(21)22/h1-4,11H,5-9H2,(H,21,22)(H2,17,18,23)
InChIKeyUUQYDJBTMWGRSA-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.07
Rot. Bonds5

About 1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid

1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354501) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119354501
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCC(=O)N1CCC(C(=O)O)C1)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O4/c16-12-3-1-10(2-4-12)7-17-15(23)18-8-13(20)19-6-5-11(9-19)14(21)22/h1-4,11H,5-9H2,(H,21,22)(H2,17,18,23)
InChIKeyUUQYDJBTMWGRSA-UHFFFAOYSA-N
XLogP1.07
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid
CID 119178610
N-(2-aminoethyl)-1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxamide
CID 119480384
1-[(4-chlorophenyl)methyl]-3-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]urea
CID 119396282
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid
CID 119349300
1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea
CID 120656650
1-[2-[(2S)-2-[(1R)-1-aminoethyl]morpholin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea
CID 99776153
1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea
CID 46555188
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
1-benzyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 39581113
1-[2-(cyclohexylcarbamoylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 119354365
1-[(4-aminophenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]urea
CID 67256914

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid (CID 119354501) is 1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid is O=C(NCC(=O)N1CCC(C(=O)O)C1)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UUQYDJBTMWGRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c16-12-3-1-10(2-4-12)7-17-15(23)18-8-13(20)19-6-5-11(9-19)14(21)22/h1-4,11H,5-9H2,(H,21,22)(H2,17,18,23).
What are the key properties of 1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid?
1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 339.78 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).