tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate

C16H27N3O3 — CID 87850962

IUPACtert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C(=O)NCC#N)C1CCCCC1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)22-15(21)19-11-13(14(20)18-10-9-17)12-7-5-4-6-8-12/h12-13H,4-8,10-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyYPZYDJJVWZEAQT-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.35
Rot. Bonds5

About tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate

tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate (PubChem CID 87850962) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate
PubChem CID87850962
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C(=O)NCC#N)C1CCCCC1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)22-15(21)19-11-13(14(20)18-10-9-17)12-7-5-4-6-8-12/h12-13H,4-8,10-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyYPZYDJJVWZEAQT-UHFFFAOYSA-N
XLogP2.35
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]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

2-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70184619
[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid
CID 57318228
2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide
CID 87849379
tert-butyl N-[2-[[(1S)-1-cyclohexylethyl]amino]propyl]carbamate
CID 103390532
tert-butyl N-(2-cyclobutyl-2-hydroxyethyl)carbamate
CID 116861144
tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate
CID 94365167
tert-butyl N-(2-amino-3-cyclopentylpropyl)carbamate
CID 84728252
tert-butyl N-[2-(cycloheptylamino)propyl]carbamate
CID 103387396
tert-butyl N-[2-cyclohexyl-2-(pentan-3-ylamino)ethyl]carbamate
CID 107252504
tert-butyl N-[2-cyclohexyl-2-(3-methylbutan-2-ylamino)ethyl]carbamate
CID 107252527
[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
CID 129389441
tert-butyl N-[(3S)-3-cyclohexyl-3-hydroxypropyl]carbamate
CID 129387440

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate (CID 87850962) is tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCC(C(=O)NCC#N)C1CCCCC1.
What is the InChIKey of tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate?
The InChIKey is YPZYDJJVWZEAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-16(2,3)22-15(21)19-11-13(14(20)18-10-9-17)12-7-5-4-6-8-12/h12-13H,4-8,10-11H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate?
tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate has a molecular weight of 309.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate is sourced from PubChem (CID 87850962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).