ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate

C9H16ClNO3 — CID 104701774

IUPACethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate
SMILESCCOC(=O)NCC(C)(C)C(=O)CCl
InChIInChI=1S/C9H16ClNO3/c1-4-14-8(13)11-6-9(2,3)7(12)5-10/h4-6H2,1-3H3,(H,11,13)
InChIKeyZVXFEEHIKSOLMY-UHFFFAOYSA-N
MW221.68 g/mol
LogP1.57
Rot. Bonds5

About ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate

ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate (PubChem CID 104701774) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate.

Molecular Properties

Compound Nameethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate
PubChem CID104701774
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Nameethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate
SMILESCCOC(=O)NCC(C)(C)C(=O)CCl
InChIInChI=1S/C9H16ClNO3/c1-4-14-8(13)11-6-9(2,3)7(12)5-10/h4-6H2,1-3H3,(H,11,13)
InChIKeyZVXFEEHIKSOLMY-UHFFFAOYSA-N
XLogP1.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 79006290
ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate
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ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate
CID 104701003
ethyl N-(2,2-dimethylpent-4-enyl)carbamate
CID 10559434
ethyl N-(4,4,5,5-tetramethylhexyl)carbamate
CID 59093404
ethyl N-propylcarbamate
CID 12199
ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate
CID 15577177
azane;ethyl N-ethylcarbamate
CID 88547448
2-(ethoxycarbonylamino)acetic acid;propane
CID 145279324
ethyl N-[2-(methylamino)ethyl]carbamate
CID 20763174
ethyl N-(carbamoyloxymethyl)carbamate
CID 173418531
2,2,2-trifluoroethyl N-(2,2-dimethylbutyl)carbamate
CID 103465110

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate?
The IUPAC name of ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate (CID 104701774) is ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate.
What is the SMILES notation for ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate?
The canonical SMILES for ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate is CCOC(=O)NCC(C)(C)C(=O)CCl.
What is the InChIKey of ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate?
The InChIKey is ZVXFEEHIKSOLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-4-14-8(13)11-6-9(2,3)7(12)5-10/h4-6H2,1-3H3,(H,11,13).
What are the key properties of ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate?
ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate has a molecular weight of 221.68 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate is sourced from PubChem (CID 104701774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).