ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate

C9H18ClNO2 — CID 15577177

IUPACethyl N-(2-chloro-3,3-dimethylbutyl)carbamate
SMILESCCOC(=O)NCC(Cl)C(C)(C)C
InChIInChI=1S/C9H18ClNO2/c1-5-13-8(12)11-6-7(10)9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyCQJFKRTXNNVGMT-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.39
Rot. Bonds3

About ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate

ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate (PubChem CID 15577177) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-chloro-3,3-dimethylbutyl)carbamate
PubChem CID15577177
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Nameethyl N-(2-chloro-3,3-dimethylbutyl)carbamate
SMILESCCOC(=O)NCC(Cl)C(C)(C)C
InChIInChI=1S/C9H18ClNO2/c1-5-13-8(12)11-6-7(10)9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyCQJFKRTXNNVGMT-UHFFFAOYSA-N
XLogP2.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Carbamic acid, isopentyl-, 2-chloroethyl ester
CID 43273
Ethyl (5-chloropentyl)carbamate
CID 235137
2-Chloroethyl (1-hydroxy-2,2,2-trichloroethyl)carbamate
CID 165364420
ethyl N-(3,3-dimethylbutyl)carbamate
CID 17945633
Butyl (4-chlorobutyl)carbamate
CID 71385162
2,2-dimethylpropyl N-(3-chloropropyl)carbamate
CID 117877279
(3-ethyloxetan-3-yl)methyl N-(3-chloropropyl)carbamate
CID 144860095
2,2-dimethylpropyl N-(3,3-dimethylbutyl)carbamate
CID 153447646
ethane;ethyl N-(3-chloropropyl)carbamate
CID 160460295
1-chloroethyl N-[(2R)-3,3-dimethylbutan-2-yl]carbamate
CID 169845367
propyl N-(3,3-dimethylbutyl)carbamate
CID 172093582
1-chloropropyl N-hexylcarbamate
CID 177224868

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate?
The IUPAC name of ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate (CID 15577177) is ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate.
What is the SMILES notation for ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate?
The canonical SMILES for ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate is CCOC(=O)NCC(Cl)C(C)(C)C.
What is the InChIKey of ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate?
The InChIKey is CQJFKRTXNNVGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2/c1-5-13-8(12)11-6-7(10)9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12).
What are the key properties of ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate?
ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate has a molecular weight of 207.70 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-chloro-3,3-dimethylbutyl)carbamate is sourced from PubChem (CID 15577177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).