tert-butyl N-(2-chloroethyl)-N-methylcarbamate

C8H16ClNO2 — CID 59840485

IUPACtert-butyl N-(2-chloroethyl)-N-methylcarbamate
SMILESCN(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C8H16ClNO2/c1-8(2,3)12-7(11)10(4)6-5-9/h5-6H2,1-4H3
InChIKeyVQFOCOGVVYWWRJ-UHFFFAOYSA-N
MW193.67 g/mol
LogP2.09
Rot. Bonds2

About tert-butyl N-(2-chloroethyl)-N-methylcarbamate

tert-butyl N-(2-chloroethyl)-N-methylcarbamate (PubChem CID 59840485) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is tert-butyl N-(2-chloroethyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloroethyl)-N-methylcarbamate
PubChem CID59840485
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Nametert-butyl N-(2-chloroethyl)-N-methylcarbamate
SMILESCN(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C8H16ClNO2/c1-8(2,3)12-7(11)10(4)6-5-9/h5-6H2,1-4H3
InChIKeyVQFOCOGVVYWWRJ-UHFFFAOYSA-N
XLogP2.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (3-chloropropyl)methylcarbamate
CID 14194551
N-BOC-N,N-Bis(2-chloroethyl)amine
CID 11230235
tert-Butyl 4-(2-chloroethyl)piperazinecarboxylate
CID 22106269
tert-butyl N-(2-chloroethyl)-N-cyclopropylcarbamate
CID 114293371
Tert-butyl 3-chloro-3-methyl-azetidine-1-carboxylate
CID 135394870
tert-Butyl (3-chloropropyl)((tributylstannyl)methyl)carbamate
CID 72734244
tert-Butyl ethyl(methyl)carbamate
CID 14271611
tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride
CID 139250494
tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate
CID 107491184
tert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate
CID 107492151
tert-butyl N-(2-chloro-2-cyanoethyl)-N-methylcarbamate
CID 20155825
tert-butyl N-(2-chloroethyl)-N-propylcarbamate
CID 23067679

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloroethyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-chloroethyl)-N-methylcarbamate (CID 59840485) is tert-butyl N-(2-chloroethyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-chloroethyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-chloroethyl)-N-methylcarbamate is CN(CCCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-chloroethyl)-N-methylcarbamate?
The InChIKey is VQFOCOGVVYWWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2/c1-8(2,3)12-7(11)10(4)6-5-9/h5-6H2,1-4H3.
What are the key properties of tert-butyl N-(2-chloroethyl)-N-methylcarbamate?
tert-butyl N-(2-chloroethyl)-N-methylcarbamate has a molecular weight of 193.67 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloroethyl)-N-methylcarbamate is sourced from PubChem (CID 59840485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).