(4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate

C13H21N3O3 — CID 174752008

IUPAC(4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate
SMILESCC(C)(CC(C(=O)C=[N+]=[N-])C1CCCC1)OC(N)=O
InChIInChI=1S/C13H21N3O3/c1-13(2,19-12(14)18)7-10(11(17)8-16-15)9-5-3-4-6-9/h8-10H,3-7H2,1-2H3,(H2,14,18)
InChIKeyJCYYUAOXKUYBHP-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.93
Rot. Bonds6

About (4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate

(4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate (PubChem CID 174752008) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate.

Molecular Properties

Compound Name(4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate
PubChem CID174752008
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate
SMILESCC(C)(CC(C(=O)C=[N+]=[N-])C1CCCC1)OC(N)=O
InChIInChI=1S/C13H21N3O3/c1-13(2,19-12(14)18)7-10(11(17)8-16-15)9-5-3-4-6-9/h8-10H,3-7H2,1-2H3,(H2,14,18)
InChIKeyJCYYUAOXKUYBHP-UHFFFAOYSA-N
XLogP1.93
TPSA105.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) 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

tert-butyl carbamate;molecular hydrogen;propan-2-ylcyclohexane
CID 142366639
dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate
CID 101071266
(5-amino-5-cyclopropyl-2-methylpentan-2-yl) carbamate
CID 174597226
(6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate
CID 174513579
tert-butyl carbamate;7-oxabicyclo[4.1.0]heptane
CID 174620186
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
tert-butyl carbamate;3-cyclohexyl-2-hydroxybutanoic acid
CID 22616826
3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 77230180
[(4S)-4-acetyl-2,5-dimethylhexan-2-yl] carbamate
CID 155600204
methyl 3-amino-5-diazo-4-oxopentanoate
CID 54146503
tert-butyl carbamate;methylcyclohexane
CID 143641656
tert-butyl 2-cyclopentylpropanoate
CID 142496420

Frequently Asked Questions

What is the IUPAC name of (4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate?
The IUPAC name of (4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate (CID 174752008) is (4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate.
What is the SMILES notation for (4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate?
The canonical SMILES for (4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate is CC(C)(CC(C(=O)C=[N+]=[N-])C1CCCC1)OC(N)=O.
What is the InChIKey of (4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate?
The InChIKey is JCYYUAOXKUYBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-13(2,19-12(14)18)7-10(11(17)8-16-15)9-5-3-4-6-9/h8-10H,3-7H2,1-2H3,(H2,14,18).
What are the key properties of (4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate?
(4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate has a molecular weight of 267.33 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate is sourced from PubChem (CID 174752008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).