tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate

C12H22N2O2 — CID 14925138

IUPACtert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
SMILESCC(C)CC(CC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-9(2)8-10(6-7-13)14-11(15)16-12(3,4)5/h9-10H,6,8H2,1-5H3,(H,14,15)
InChIKeyMBYHFWNDSROMGX-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate

tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate (PubChem CID 14925138) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
PubChem CID14925138
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
SMILESCC(C)CC(CC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-9(2)8-10(6-7-13)14-11(15)16-12(3,4)5/h9-10H,6,8H2,1-5H3,(H,14,15)
InChIKeyMBYHFWNDSROMGX-UHFFFAOYSA-N
XLogP2.84
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Analyze tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate
CID 23598208
tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
CID 87063359
tert-butyl N-(1-cyano-3-methylbutan-2-yl)carbamate
CID 85303813
tert-butyl N-(1-chloro-2-cyanoethyl)carbamate
CID 176891627
tert-butyl N-[(4S)-6-carbamoyl-2,8-dimethylnonan-4-yl]carbamate
CID 10805236
(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7019872
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate
CID 138963266
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227
methyl (5R)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 164848946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate (CID 14925138) is tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate is CC(C)CC(CC#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate?
The InChIKey is MBYHFWNDSROMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(2)8-10(6-7-13)14-11(15)16-12(3,4)5/h9-10H,6,8H2,1-5H3,(H,14,15).
What are the key properties of tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate?
tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate has a molecular weight of 226.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate is sourced from PubChem (CID 14925138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).