tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate

C15H25N3O3 — CID 135032048

IUPACtert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)NC1CCCCC1
InChIInChI=1S/C15H25N3O3/c1-15(2,3)21-14(20)18-12(9-10-16)13(19)17-11-7-5-4-6-8-11/h11-12H,4-9H2,1-3H3,(H,17,19)(H,18,20)/t12-/m0/s1
InChIKeyNTDYQXIFESMQMS-LBPRGKRZSA-N
MW295.38 g/mol
LogP2.24
Rot. Bonds4

About tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 135032048) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
PubChem CID135032048
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Nametert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)NC1CCCCC1
InChIInChI=1S/C15H25N3O3/c1-15(2,3)21-14(20)18-12(9-10-16)13(19)17-11-7-5-4-6-8-11/h11-12H,4-9H2,1-3H3,(H,17,19)(H,18,20)/t12-/m0/s1
InChIKeyNTDYQXIFESMQMS-LBPRGKRZSA-N
XLogP2.24
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-1-(cyclohexylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate;carbonic acid
CID 68800624
tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
CID 11844893
(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7019872
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate
CID 176696272
tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate
CID 94365167
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
tert-butyl N-[1-(cyclobutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62414196
methyl 3-(cyclopentylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171680870
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate (CID 135032048) is tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)NC1CCCCC1.
What is the InChIKey of tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is NTDYQXIFESMQMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-15(2,3)21-14(20)18-12(9-10-16)13(19)17-11-7-5-4-6-8-11/h11-12H,4-9H2,1-3H3,(H,17,19)(H,18,20)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 295.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 135032048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).