tert-butyl N-(1,2-dichloroethyl)carbamate

C7H13Cl2NO2 — CID 174868050

IUPACtert-butyl N-(1,2-dichloroethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(Cl)CCl
InChIInChI=1S/C7H13Cl2NO2/c1-7(2,3)12-6(11)10-5(9)4-8/h5H,4H2,1-3H3,(H,10,11)
InChIKeyCVPJQFFNMJWOKD-UHFFFAOYSA-N
MW214.09 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl N-(1,2-dichloroethyl)carbamate

tert-butyl N-(1,2-dichloroethyl)carbamate (PubChem CID 174868050) has the molecular formula C7H13Cl2NO2 and a molecular weight of 214.09 g/mol. Its IUPAC name is tert-butyl N-(1,2-dichloroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,2-dichloroethyl)carbamate
PubChem CID174868050
Molecular FormulaC7H13Cl2NO2
Molecular Weight214.09 g/mol
Exact Mass213.03
IUPAC Nametert-butyl N-(1,2-dichloroethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(Cl)CCl
InChIInChI=1S/C7H13Cl2NO2/c1-7(2,3)12-6(11)10-5(9)4-8/h5H,4H2,1-3H3,(H,10,11)
InChIKeyCVPJQFFNMJWOKD-UHFFFAOYSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-chloro-2-cyanoethyl)carbamate
CID 176891627
tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
CID 11368909
[(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10893135
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[(1R)-3-chloro-1-cyclopropyl-2-hydroxypropyl]carbamate
CID 118216477
(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane
CID 144923624
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165439685
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
(2R,5R)-6-chloro-2-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 161138429
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 165439278

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,2-dichloroethyl)carbamate?
The IUPAC name of tert-butyl N-(1,2-dichloroethyl)carbamate (CID 174868050) is tert-butyl N-(1,2-dichloroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1,2-dichloroethyl)carbamate?
The canonical SMILES for tert-butyl N-(1,2-dichloroethyl)carbamate is CC(C)(C)OC(=O)NC(Cl)CCl.
What is the InChIKey of tert-butyl N-(1,2-dichloroethyl)carbamate?
The InChIKey is CVPJQFFNMJWOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2NO2/c1-7(2,3)12-6(11)10-5(9)4-8/h5H,4H2,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-(1,2-dichloroethyl)carbamate?
tert-butyl N-(1,2-dichloroethyl)carbamate has a molecular weight of 214.09 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,2-dichloroethyl)carbamate is sourced from PubChem (CID 174868050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).