tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate

C17H30N2O2 — CID 139419579

IUPACtert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate
SMILES[H]/N=C/C(C)C(C)N(C(=O)OC(C)(C)C)[C@@H]1CC=CCC1C
InChIInChI=1S/C17H30N2O2/c1-12-9-7-8-10-15(12)19(14(3)13(2)11-18)16(20)21-17(4,5)6/h7-8,11-15,18H,9-10H2,1-6H3/b18-11+/t12?,13?,14?,15-/m1/s1
InChIKeyPTTGDDASXQNOPY-NPNFEWRHSA-N
MW294.44 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate

tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate (PubChem CID 139419579) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate
PubChem CID139419579
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Nametert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate
SMILES[H]/N=C/C(C)C(C)N(C(=O)OC(C)(C)C)[C@@H]1CC=CCC1C
InChIInChI=1S/C17H30N2O2/c1-12-9-7-8-10-15(12)19(14(3)13(2)11-18)16(20)21-17(4,5)6/h7-8,11-15,18H,9-10H2,1-6H3/b18-11+/t12?,13?,14?,15-/m1/s1
InChIKeyPTTGDDASXQNOPY-NPNFEWRHSA-N
XLogP4.25
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-cyclopent-3-en-1-yl-N-methylcarbamate
CID 172587185
tert-butyl N-propan-2-yl-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 66569336
tert-butyl N-cyclohexyl-N-[(2R)-1-oxopropan-2-yl]carbamate
CID 140993360
tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174072379
(2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 70831421
tert-butyl N-cyclohex-3-en-1-yl-N-methylcarbamate
CID 66707419
tert-butyl N-[(1R)-cyclohex-3-en-1-yl]-N-methylcarbamate
CID 170643869
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(1R,2S)-2-(2-hydroxyethyl)cyclopropyl]-N-[(1R)-1-phenylethyl]carbamate
CID 56647662
tert-butyl (2S,4R)-2-[[(2S)-1-iminobutan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 71028223
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoic acid
CID 174593335

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate (CID 139419579) is tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate is [H]/N=C/C(C)C(C)N(C(=O)OC(C)(C)C)[C@@H]1CC=CCC1C.
What is the InChIKey of tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate?
The InChIKey is PTTGDDASXQNOPY-NPNFEWRHSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-12-9-7-8-10-15(12)19(14(3)13(2)11-18)16(20)21-17(4,5)6/h7-8,11-15,18H,9-10H2,1-6H3/b18-11+/t12?,13?,14?,15-/m1/s1.
What are the key properties of tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate?
tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate has a molecular weight of 294.44 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 139419579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).