1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C15H19ClN2O4 — CID 122007640

IUPAC1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1cc(Cl)ccc1CNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C15H19ClN2O4/c1-2-22-13-7-12(16)4-3-10(13)8-17-15(21)18-6-5-11(9-18)14(19)20/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyLYFINAOLZGXZDC-UHFFFAOYSA-N
MW326.78 g/mol
LogP2.35
Rot. Bonds5

About 1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122007640) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is 1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122007640
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1cc(Cl)ccc1CNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C15H19ClN2O4/c1-2-22-13-7-12(16)4-3-10(13)8-17-15(21)18-6-5-11(9-18)14(19)20/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyLYFINAOLZGXZDC-UHFFFAOYSA-N
XLogP2.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000455
1-[2-(5-chloro-2-ethoxyphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123285
(2S,4S)-N-[(4-chloro-2-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120639907
1-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122005892
1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63033015
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 103293154
1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001134
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009024
3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122066220
1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122016251
1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122091053

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122007640) is 1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is CCOc1cc(Cl)ccc1CNC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LYFINAOLZGXZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-2-22-13-7-12(16)4-3-10(13)8-17-15(21)18-6-5-11(9-18)14(19)20/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 326.78 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122007640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).