ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate

C8H14ClNO3 — CID 104701003

IUPACethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate
SMILESCCOC(=O)NC(C)(C)C(=O)CCl
InChIInChI=1S/C8H14ClNO3/c1-4-13-7(12)10-8(2,3)6(11)5-9/h4-5H2,1-3H3,(H,10,12)
InChIKeyGLVRHMIMYHRHKC-UHFFFAOYSA-N
MW207.66 g/mol
LogP1.32
Rot. Bonds4

About ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate

ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate (PubChem CID 104701003) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate
PubChem CID104701003
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Nameethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate
SMILESCCOC(=O)NC(C)(C)C(=O)CCl
InChIInChI=1S/C8H14ClNO3/c1-4-13-7(12)10-8(2,3)6(11)5-9/h4-5H2,1-3H3,(H,10,12)
InChIKeyGLVRHMIMYHRHKC-UHFFFAOYSA-N
XLogP1.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 51.32
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-(4-chloro-2,2-dimethyl-3-oxobutyl)carbamate
CID 104701774
ethyl N-(1-amino-2-methylpropan-2-yl)carbamate
CID 63194135
1-chloro-3-methyl-3-(methylamino)butan-2-one
CID 159365192
ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701642
ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate
CID 104701317
ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 3573557
2-(ethoxycarbonylamino)-2-ethylbutanoic acid
CID 79806785
ethyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 79006290
ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2781158
ethyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate
CID 122544664
ethyl N-(4,4,5,5-tetramethylhexyl)carbamate
CID 59093404
methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate
CID 104701566

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate?
The IUPAC name of ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate (CID 104701003) is ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate.
What is the SMILES notation for ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate?
The canonical SMILES for ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate is CCOC(=O)NC(C)(C)C(=O)CCl.
What is the InChIKey of ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate?
The InChIKey is GLVRHMIMYHRHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO3/c1-4-13-7(12)10-8(2,3)6(11)5-9/h4-5H2,1-3H3,(H,10,12).
What are the key properties of ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate?
ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate has a molecular weight of 207.66 g/mol, XLogP of 1.32, 4 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-methyl-3-oxobutan-2-yl)carbamate is sourced from PubChem (CID 104701003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).