ethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate

C10H18ClNO3 — CID 104701261

IUPACethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate
SMILESCCOC(=O)N(CC)CC(C)C(=O)CCl
InChIInChI=1S/C10H18ClNO3/c1-4-12(10(14)15-5-2)7-8(3)9(13)6-11/h8H,4-7H2,1-3H3
InChIKeyWSZHZMRMFQOZAF-UHFFFAOYSA-N
MW235.71 g/mol
LogP1.91
Rot. Bonds6

About ethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate

ethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate (PubChem CID 104701261) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is ethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate.

Molecular Properties

Compound Nameethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate
PubChem CID104701261
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Nameethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate
SMILESCCOC(=O)N(CC)CC(C)C(=O)CCl
InChIInChI=1S/C10H18ClNO3/c1-4-12(10(14)15-5-2)7-8(3)9(13)6-11/h8H,4-7H2,1-3H3
InChIKeyWSZHZMRMFQOZAF-UHFFFAOYSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate
CID 104701266
ethyl N-[2-[ethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate
CID 11777393
ethyl 3-(diethylcarbamoyloxy)-2-methylpropanoate
CID 122517581
3-[ethoxycarbonyl(ethyl)amino]propanoic acid
CID 22758760
ethyl N-(2-amino-2-oxoethyl)-N-ethylcarbamate
CID 103104222
ethyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 143172313
ethyl N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate
CID 60652174
methyl 3-[ethoxycarbonyl(ethyl)amino]propanoate
CID 61009915
ethyl N-ethyl-N-propan-2-ylcarbamate
CID 61216466
ethyl N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)carbamate
CID 107483466
ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate
CID 104700673
3-chloro-N-[3-(diethylamino)-3-oxopropyl]-2-methylpropanamide
CID 62728135

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate?
The IUPAC name of ethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate (CID 104701261) is ethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate.
What is the SMILES notation for ethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate?
The canonical SMILES for ethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate is CCOC(=O)N(CC)CC(C)C(=O)CCl.
What is the InChIKey of ethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate?
The InChIKey is WSZHZMRMFQOZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3/c1-4-12(10(14)15-5-2)7-8(3)9(13)6-11/h8H,4-7H2,1-3H3.
What are the key properties of ethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate?
ethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate has a molecular weight of 235.71 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate is sourced from PubChem (CID 104701261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).