ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate

C10H18ClNO3 — CID 104700673

IUPACethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate
SMILESCCOC(=O)NC(CC(C)C)C(=O)CCl
InChIInChI=1S/C10H18ClNO3/c1-4-15-10(14)12-8(5-7(2)3)9(13)6-11/h7-8H,4-6H2,1-3H3,(H,12,14)
InChIKeyITVUDUHZOWAZIV-UHFFFAOYSA-N
MW235.71 g/mol
LogP1.96
Rot. Bonds6

About ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate

ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate (PubChem CID 104700673) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate
PubChem CID104700673
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Nameethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate
SMILESCCOC(=O)NC(CC(C)C)C(=O)CCl
InChIInChI=1S/C10H18ClNO3/c1-4-15-10(14)12-8(5-7(2)3)9(13)6-11/h7-8H,4-6H2,1-3H3,(H,12,14)
InChIKeyITVUDUHZOWAZIV-UHFFFAOYSA-N
XLogP1.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl N-(1-chloro-5-methyl-2-oxohexan-3-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

ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
CID 85248612
ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate
CID 100966373
ethyl N-[(2S)-1-amino-4-methylpentan-2-yl]carbamate
CID 39869686
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
ethyl N-(1-amino-4-methylpentan-2-yl)carbamate
CID 43810663
chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 54384258
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071
ethyl N-(5-chloro-4-oxopentan-2-yl)carbamate
CID 104700785
ethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate
CID 114466377
2-amino-N-[2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]acetamide
CID 11644816
ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate
CID 110927322

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate?
The IUPAC name of ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate (CID 104700673) is ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate.
What is the SMILES notation for ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate?
The canonical SMILES for ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate is CCOC(=O)NC(CC(C)C)C(=O)CCl.
What is the InChIKey of ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate?
The InChIKey is ITVUDUHZOWAZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3/c1-4-15-10(14)12-8(5-7(2)3)9(13)6-11/h7-8H,4-6H2,1-3H3,(H,12,14).
What are the key properties of ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate?
ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate has a molecular weight of 235.71 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate is sourced from PubChem (CID 104700673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).