tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate

C16H24N2O3 — CID 166408504

IUPACtert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate
SMILESCC#CC(=O)N1CCCCC2C(NC(=O)OC(C)(C)C)C21
InChIInChI=1S/C16H24N2O3/c1-5-8-12(19)18-10-7-6-9-11-13(14(11)18)17-15(20)21-16(2,3)4/h11,13-14H,6-7,9-10H2,1-4H3,(H,17,20)
InChIKeyFQLVSRGHWUZAHO-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.91
Rot. Bonds1

About tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate

tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate (PubChem CID 166408504) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate
PubChem CID166408504
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate
SMILESCC#CC(=O)N1CCCCC2C(NC(=O)OC(C)(C)C)C21
InChIInChI=1S/C16H24N2O3/c1-5-8-12(19)18-10-7-6-9-11-13(14(11)18)17-15(20)21-16(2,3)4/h11,13-14H,6-7,9-10H2,1-4H3,(H,17,20)
InChIKeyFQLVSRGHWUZAHO-UHFFFAOYSA-N
XLogP1.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)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

tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one
CID 178120124
tert-butyl N-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)carbamate;molecular hydrogen
CID 156824590
tert-butyl N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]carbamate
CID 46318296
tert-butyl N-[(1R,5S,6R,7R)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]carbamate
CID 178194186
tert-butyl N-(1-hydroxyazepan-3-yl)carbamate
CID 70285505
tert-butyl N-(1-cyclohexylpiperidin-4-yl)carbamate
CID 53255880
tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one
CID 178118680
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl N-(1-cyclopentylpyrrolidin-3-yl)carbamate
CID 68513412
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate?
The IUPAC name of tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate (CID 166408504) is tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate is CC#CC(=O)N1CCCCC2C(NC(=O)OC(C)(C)C)C21.
What is the InChIKey of tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate?
The InChIKey is FQLVSRGHWUZAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-8-12(19)18-10-7-6-9-11-13(14(11)18)17-15(20)21-16(2,3)4/h11,13-14H,6-7,9-10H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate?
tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate has a molecular weight of 292.38 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate is sourced from PubChem (CID 166408504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).