tert-butyl N-(1-chloro-2-cyanoethyl)carbamate

C8H13ClN2O2 — CID 176891627

IUPACtert-butyl N-(1-chloro-2-cyanoethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(Cl)CC#N
InChIInChI=1S/C8H13ClN2O2/c1-8(2,3)13-7(12)11-6(9)4-5-10/h6H,4H2,1-3H3,(H,11,12)
InChIKeyPUCGNVDFRLKEEH-UHFFFAOYSA-N
MW204.66 g/mol
LogP1.99
Rot. Bonds2

About tert-butyl N-(1-chloro-2-cyanoethyl)carbamate

tert-butyl N-(1-chloro-2-cyanoethyl)carbamate (PubChem CID 176891627) has the molecular formula C8H13ClN2O2 and a molecular weight of 204.66 g/mol. Its IUPAC name is tert-butyl N-(1-chloro-2-cyanoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-chloro-2-cyanoethyl)carbamate
PubChem CID176891627
Molecular FormulaC8H13ClN2O2
Molecular Weight204.66 g/mol
Exact Mass204.07
IUPAC Nametert-butyl N-(1-chloro-2-cyanoethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(Cl)CC#N
InChIInChI=1S/C8H13ClN2O2/c1-8(2,3)13-7(12)11-6(9)4-5-10/h6H,4H2,1-3H3,(H,11,12)
InChIKeyPUCGNVDFRLKEEH-UHFFFAOYSA-N
XLogP1.99
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,2-dichloroethyl)carbamate
CID 174868050
tert-butyl N-(1-cyano-3-methylbutan-2-yl)carbamate
CID 85303813
(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7019872
tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
CID 14925138
tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate
CID 10999683
tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate
CID 178105123
tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate
CID 10515230
tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124559969
tert-butyl (3S)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86688754
tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate
CID 129050700
tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 135032048
tert-butyl N-(2-cyano-1-methylsulfanylethyl)carbamate;ethane;1,4-xylene
CID 170754495

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-chloro-2-cyanoethyl)carbamate?
The IUPAC name of tert-butyl N-(1-chloro-2-cyanoethyl)carbamate (CID 176891627) is tert-butyl N-(1-chloro-2-cyanoethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-chloro-2-cyanoethyl)carbamate?
The canonical SMILES for tert-butyl N-(1-chloro-2-cyanoethyl)carbamate is CC(C)(C)OC(=O)NC(Cl)CC#N.
What is the InChIKey of tert-butyl N-(1-chloro-2-cyanoethyl)carbamate?
The InChIKey is PUCGNVDFRLKEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O2/c1-8(2,3)13-7(12)11-6(9)4-5-10/h6H,4H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-(1-chloro-2-cyanoethyl)carbamate?
tert-butyl N-(1-chloro-2-cyanoethyl)carbamate has a molecular weight of 204.66 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-chloro-2-cyanoethyl)carbamate is sourced from PubChem (CID 176891627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).