benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate

C28H33NO7 — CID 143473102

IUPACbenzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate
SMILESCC1CCCC(NC(=O)OCc2ccccc2)C1O.O=C1CCC(=O)C1C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3.C13H12O4/c1-11-6-5-9-13(14(11)17)16-15(18)19-10-12-7-3-2-4-8-12;14-10-6-7-11(15)12(10)13(16)17-8-9-4-2-1-3-5-9/h2-4,7-8,11,13-14,17H,5-6,9-10H2,1H3,(H,16,18);1-5,12H,6-8H2
InChIKeyNGJLTLSWQUWNKT-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.74
Rot. Bonds6

About benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate

benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate (PubChem CID 143473102) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate.

Molecular Properties

Compound Namebenzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate
PubChem CID143473102
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Namebenzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate
SMILESCC1CCCC(NC(=O)OCc2ccccc2)C1O.O=C1CCC(=O)C1C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3.C13H12O4/c1-11-6-5-9-13(14(11)17)16-15(18)19-10-12-7-3-2-4-8-12;14-10-6-7-11(15)12(10)13(16)17-8-9-4-2-1-3-5-9/h2-4,7-8,11,13-14,17H,5-6,9-10H2,1H3,(H,16,18);1-5,12H,6-8H2
InChIKeyNGJLTLSWQUWNKT-UHFFFAOYSA-N
XLogP3.74
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 10245512
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
CID 96552542
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[3-[(2-methylcycloheptyl)amino]cyclobutyl]carbamate
CID 103393513
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702

Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate?
The IUPAC name of benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate (CID 143473102) is benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate.
What is the SMILES notation for benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate?
The canonical SMILES for benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate is CC1CCCC(NC(=O)OCc2ccccc2)C1O.O=C1CCC(=O)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate?
The InChIKey is NGJLTLSWQUWNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.C13H12O4/c1-11-6-5-9-13(14(11)17)16-15(18)19-10-12-7-3-2-4-8-12;14-10-6-7-11(15)12(10)13(16)17-8-9-4-2-1-3-5-9/h2-4,7-8,11,13-14,17H,5-6,9-10H2,1H3,(H,16,18);1-5,12H,6-8H2.
What are the key properties of benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate?
benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate has a molecular weight of 495.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,5-dioxocyclopentane-1-carboxylate;benzyl N-(2-hydroxy-3-methylcyclohexyl)carbamate is sourced from PubChem (CID 143473102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).