tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate

C13H22N2O2 — CID 86596606

IUPACtert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate
SMILESCC(C)[C@@H](/C=C/C#N)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-10(2)11(8-7-9-14)15(6)12(16)17-13(3,4)5/h7-8,10-11H,1-6H3/b8-7+/t11-/m1/s1
InChIKeyNQYRPNUDHNBYBM-WSKFYRRCSA-N
MW238.33 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate

tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate (PubChem CID 86596606) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate
PubChem CID86596606
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate
SMILESCC(C)[C@@H](/C=C/C#N)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-10(2)11(8-7-9-14)15(6)12(16)17-13(3,4)5/h7-8,10-11H,1-6H3/b8-7+/t11-/m1/s1
InChIKeyNQYRPNUDHNBYBM-WSKFYRRCSA-N
XLogP2.96
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 22055359
tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate
CID 90842401
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
CID 52908331
tert-butyl N-(1,1-difluoro-3-oxopropan-2-yl)-N-methylcarbamate
CID 84725208
tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 167721148
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-[methoxy(methyl)amino]-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 118978759
methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
tert-butyl N-(1-hydroxy-4-methylpentan-3-yl)-N-methylcarbamate
CID 145146307
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate
CID 82658144
(3R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 166707254

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate (CID 86596606) is tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate is CC(C)[C@@H](/C=C/C#N)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate?
The InChIKey is NQYRPNUDHNBYBM-WSKFYRRCSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(2)11(8-7-9-14)15(6)12(16)17-13(3,4)5/h7-8,10-11H,1-6H3/b8-7+/t11-/m1/s1.
What are the key properties of tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate?
tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate has a molecular weight of 238.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S)-1-cyano-4-methylpent-1-en-3-yl]-N-methylcarbamate is sourced from PubChem (CID 86596606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).