tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate

C12H22N2O2 — CID 129050700

IUPACtert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate
SMILESCC(C)(C)C[C@@H](C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-11(2,3)7-9(8-13)14-10(15)16-12(4,5)6/h9H,7H2,1-6H3,(H,14,15)/t9-/m0/s1
InChIKeyVJKQHLNPMKTETG-VIFPVBQESA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate

tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate (PubChem CID 129050700) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate
PubChem CID129050700
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate
SMILESCC(C)(C)C[C@@H](C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-11(2,3)7-9(8-13)14-10(15)16-12(4,5)6/h9H,7H2,1-6H3,(H,14,15)/t9-/m0/s1
InChIKeyVJKQHLNPMKTETG-VIFPVBQESA-N
XLogP2.84
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-cyanopentyl]carbamate
CID 22881859
tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate
CID 157044310
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
CID 58241875
tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
CID 545704
tert-butyl N-(2,2,6,6-tetramethyl-3-oxoheptan-4-yl)carbamate
CID 90394148
tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate
CID 175406192
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate (CID 129050700) is tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate is CC(C)(C)C[C@@H](C#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate?
The InChIKey is VJKQHLNPMKTETG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O2/c1-11(2,3)7-9(8-13)14-10(15)16-12(4,5)6/h9H,7H2,1-6H3,(H,14,15)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate?
tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate has a molecular weight of 226.32 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate is sourced from PubChem (CID 129050700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).