1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate

C21H33NO4 — CID 138572012

IUPAC1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate
SMILESCC(CC1C(=O)CCC1=O)OC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H33NO4/c1-15(14-18-19(23)12-13-20(18)24)26-21(25)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h15-18H,2-14H2,1H3
InChIKeyYAAXXZJGXVOYOP-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.42
Rot. Bonds5

About 1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate

1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate (PubChem CID 138572012) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate.

Molecular Properties

Compound Name1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate
PubChem CID138572012
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate
SMILESCC(CC1C(=O)CCC1=O)OC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H33NO4/c1-15(14-18-19(23)12-13-20(18)24)26-21(25)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h15-18H,2-14H2,1H3
InChIKeyYAAXXZJGXVOYOP-UHFFFAOYSA-N
XLogP4.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate?
The IUPAC name of 1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate (CID 138572012) is 1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate.
What is the SMILES notation for 1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate?
The canonical SMILES for 1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate is CC(CC1C(=O)CCC1=O)OC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate?
The InChIKey is YAAXXZJGXVOYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-15(14-18-19(23)12-13-20(18)24)26-21(25)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h15-18H,2-14H2,1H3.
What are the key properties of 1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate?
1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate has a molecular weight of 363.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxocyclopentyl)propan-2-yl N,N-dicyclohexylcarbamate is sourced from PubChem (CID 138572012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).