methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate

C9H16ClNO3 — CID 104700823

IUPACmethyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate
SMILESCOC(=O)N(CCC(=O)CCl)C(C)C
InChIInChI=1S/C9H16ClNO3/c1-7(2)11(9(13)14-3)5-4-8(12)6-10/h7H,4-6H2,1-3H3
InChIKeyHMDZWSSISFMQSQ-UHFFFAOYSA-N
MW221.68 g/mol
LogP1.66
Rot. Bonds5

About methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate

methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate (PubChem CID 104700823) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namemethyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate
PubChem CID104700823
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Namemethyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate
SMILESCOC(=O)N(CCC(=O)CCl)C(C)C
InChIInChI=1S/C9H16ClNO3/c1-7(2)11(9(13)14-3)5-4-8(12)6-10/h7H,4-6H2,1-3H3
InChIKeyHMDZWSSISFMQSQ-UHFFFAOYSA-N
XLogP1.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 51.66
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

methyl N-(3-chloro-2-oxopropyl)-N-propan-2-ylcarbamate
CID 104700812
ethyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate
CID 104700820
tert-butyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate
CID 104700825
N-(4-chloro-3-oxobutyl)-N-propan-2-ylacetamide
CID 104700826
ethyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate
CID 104700832
methyl N-(5-chloro-4-oxopentyl)-N-propan-2-ylcarbamate
CID 104700835
ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate
CID 104700856
methyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate
CID 104700859
tert-butyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate
CID 104700861
methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate
CID 104700904
ethyl N-(4-chloro-3-oxobutyl)-N-cyclopropylcarbamate
CID 104700913
methyl N-(4-chloro-3-oxobutyl)-N-cyclopropylcarbamate
CID 104700916

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate?
The IUPAC name of methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate (CID 104700823) is methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate.
What is the SMILES notation for methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate?
The canonical SMILES for methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate is COC(=O)N(CCC(=O)CCl)C(C)C.
What is the InChIKey of methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate?
The InChIKey is HMDZWSSISFMQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-7(2)11(9(13)14-3)5-4-8(12)6-10/h7H,4-6H2,1-3H3.
What are the key properties of methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate?
methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate has a molecular weight of 221.68 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate is sourced from PubChem (CID 104700823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).