tert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate

C12H22ClNO3 — CID 104701266

IUPACtert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate
SMILESCCN(CC(C)C(=O)CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22ClNO3/c1-6-14(8-9(2)10(15)7-13)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyKJWKSMGAUVRQHN-UHFFFAOYSA-N
MW263.76 g/mol
LogP2.69
Rot. Bonds5

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

tert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate (PubChem CID 104701266) has the molecular formula C12H22ClNO3 and a molecular weight of 263.76 g/mol. Its IUPAC name is tert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate
PubChem CID104701266
Molecular FormulaC12H22ClNO3
Molecular Weight263.76 g/mol
Exact Mass263.13
IUPAC Nametert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate
SMILESCCN(CC(C)C(=O)CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22ClNO3/c1-6-14(8-9(2)10(15)7-13)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyKJWKSMGAUVRQHN-UHFFFAOYSA-N
XLogP2.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.76
LogP ≤ 52.69
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 3-(2-chloroacetyl)azetidine-1-carboxylate
CID 124704246
Tert-butyl 3-(2-chloroacetyl)-3-methylazetidine-1-carboxylate
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tert-butyl (3R)-3-chloro-4-oxopiperidine-1-carboxylate
CID 11195663
Tert-butyl 3-chloro-4-oxopiperidine-1-carboxylate
CID 51051615
Tert-butyl 3-(chloromethyl)pyrrolidine-1-carboxylate
CID 51358284
Tert-butyl 3-(2-chloroacetyl)pyrrolidine-1-carboxylate
CID 85850228
tert-butyl N-(4-chloro-2-oxobutyl)-N-methylcarbamate
CID 11042712
(R)-tert-butyl 3-(chloromethyl)pyrrolidine-1-carboxylate
CID 56973616
(S)-Tert-butyl 3-(chloromethyl)pyrrolidine-1-carboxylate
CID 71650928
tert-butyl (3S)-3-chloro-4-oxopiperidine-1-carboxylate
CID 86327204
ethyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate
CID 104700820
methyl N-(4-chloro-3-oxobutyl)-N-propan-2-ylcarbamate
CID 104700823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate (CID 104701266) is tert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate is CCN(CC(C)C(=O)CCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate?
The InChIKey is KJWKSMGAUVRQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO3/c1-6-14(8-9(2)10(15)7-13)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate?
tert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate has a molecular weight of 263.76 g/mol, XLogP of 2.69, 5 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-2-methyl-3-oxobutyl)-N-ethylcarbamate is sourced from PubChem (CID 104701266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).