3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid

C20H25ClN2O5 — CID 66896146

IUPAC3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid
SMILESCOCCc1ccc(Cl)c(CN(C(=O)C2CN(C(=O)O)CCC2=O)C2CC2)c1
InChIInChI=1S/C20H25ClN2O5/c1-28-9-7-13-2-5-17(21)14(10-13)11-23(15-3-4-15)19(25)16-12-22(20(26)27)8-6-18(16)24/h2,5,10,15-16H,3-4,6-9,11-12H2,1H3,(H,26,27)
InChIKeyHNRLWZFBYPPLJF-UHFFFAOYSA-N
MW408.88 g/mol
LogP2.59
Rot. Bonds7

About 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid

3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid (PubChem CID 66896146) has the molecular formula C20H25ClN2O5 and a molecular weight of 408.88 g/mol. Its IUPAC name is 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid
PubChem CID66896146
Molecular FormulaC20H25ClN2O5
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC Name3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid
SMILESCOCCc1ccc(Cl)c(CN(C(=O)C2CN(C(=O)O)CCC2=O)C2CC2)c1
InChIInChI=1S/C20H25ClN2O5/c1-28-9-7-13-2-5-17(21)14(10-13)11-23(15-3-4-15)19(25)16-12-22(20(26)27)8-6-18(16)24/h2,5,10,15-16H,3-4,6-9,11-12H2,1H3,(H,26,27)
InChIKeyHNRLWZFBYPPLJF-UHFFFAOYSA-N
XLogP2.59
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid?
The IUPAC name of 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid (CID 66896146) is 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid?
The canonical SMILES for 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid is COCCc1ccc(Cl)c(CN(C(=O)C2CN(C(=O)O)CCC2=O)C2CC2)c1.
What is the InChIKey of 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid?
The InChIKey is HNRLWZFBYPPLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5/c1-28-9-7-13-2-5-17(21)14(10-13)11-23(15-3-4-15)19(25)16-12-22(20(26)27)8-6-18(16)24/h2,5,10,15-16H,3-4,6-9,11-12H2,1H3,(H,26,27).
What are the key properties of 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid?
3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid has a molecular weight of 408.88 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid is sourced from PubChem (CID 66896146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).