tert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate

C10H18ClNO3 — CID 104701161

IUPACtert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate
SMILESCN(CCC(=O)CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18ClNO3/c1-10(2,3)15-9(14)12(4)6-5-8(13)7-11/h5-7H2,1-4H3
InChIKeyXKFDJZIGNLRMQP-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.05
Rot. Bonds4

About tert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate

tert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate (PubChem CID 104701161) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is tert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate
PubChem CID104701161
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Nametert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate
SMILESCN(CCC(=O)CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18ClNO3/c1-10(2,3)15-9(14)12(4)6-5-8(13)7-11/h5-7H2,1-4H3
InChIKeyXKFDJZIGNLRMQP-UHFFFAOYSA-N
XLogP2.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate (CID 104701161) is tert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate is CN(CCC(=O)CCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate?
The InChIKey is XKFDJZIGNLRMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3/c1-10(2,3)15-9(14)12(4)6-5-8(13)7-11/h5-7H2,1-4H3.
What are the key properties of tert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate?
tert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate has a molecular weight of 235.71 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chloro-3-oxobutyl)-N-methylcarbamate is sourced from PubChem (CID 104701161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).