tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate

C17H27N3O4 — CID 94365167

IUPACtert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)[C@H](C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C17H27N3O4/c1-17(2,3)24-16(23)19-10-9-14(21)13(11-18)15(22)20-12-7-5-4-6-8-12/h12-13H,4-10H2,1-3H3,(H,19,23)(H,20,22)/t13-/m0/s1
InChIKeyVNJVINIAJXMSCY-ZDUSSCGKSA-N
MW337.42 g/mol
LogP2.06
Rot. Bonds6

About tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate

tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate (PubChem CID 94365167) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate
PubChem CID94365167
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Nametert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)[C@H](C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C17H27N3O4/c1-17(2,3)24-16(23)19-10-9-14(21)13(11-18)15(22)20-12-7-5-4-6-8-12/h12-13H,4-10H2,1-3H3,(H,19,23)(H,20,22)/t13-/m0/s1
InChIKeyVNJVINIAJXMSCY-ZDUSSCGKSA-N
XLogP2.06
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 135032048
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CID 87850962
tert-butyl N-[2-(cyclododecylamino)ethyl]carbamate
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tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
CID 24688554
tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate
CID 94365140
tert-butyl N-[(3S)-3-cyclohexyl-3-hydroxypropyl]carbamate
CID 129387440
tert-butyl N-[6-(cyclohexylamino)hexyl]carbamate
CID 10590220
N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
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tert-butyl N-[2-(cycloheptylamino)propyl]carbamate
CID 103387396
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110992749
tert-butyl N-[4-amino-3-(cyclopentylamino)butyl]carbamate
CID 102730201
(2R)-2-cyano-N,3-dicyclohexyl-3-oxopropanamide
CID 94189765

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate (CID 94365167) is tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)[C@H](C#N)C(=O)NC1CCCCC1.
What is the InChIKey of tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate?
The InChIKey is VNJVINIAJXMSCY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-17(2,3)24-16(23)19-10-9-14(21)13(11-18)15(22)20-12-7-5-4-6-8-12/h12-13H,4-10H2,1-3H3,(H,19,23)(H,20,22)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate?
tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate has a molecular weight of 337.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate is sourced from PubChem (CID 94365167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).