tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate

C16H26N2O3 — CID 139335530

IUPACtert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate
SMILESC#CC(C)NC(=O)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H26N2O3/c1-6-11(2)17-14(19)12-7-9-13(10-8-12)18-15(20)21-16(3,4)5/h1,11-13H,7-10H2,2-5H3,(H,17,19)(H,18,20)
InChIKeyDDJSLELXXNNHQA-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate

tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate (PubChem CID 139335530) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate
PubChem CID139335530
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Nametert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate
SMILESC#CC(C)NC(=O)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H26N2O3/c1-6-11(2)17-14(19)12-7-9-13(10-8-12)18-15(20)21-16(3,4)5/h1,11-13H,7-10H2,2-5H3,(H,17,19)(H,18,20)
InChIKeyDDJSLELXXNNHQA-UHFFFAOYSA-N
XLogP2.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]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-[4-(2-methylpropanoyl)cyclohexyl]carbamate
CID 58100268
tert-butyl N-[4-(tert-butylcarbamoyl)cyclohexyl]carbamate
CID 59316038
tert-butyl N-[4-(2,2-dimethylpropanoyl)cyclohexyl]carbamate
CID 59470733
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
CID 59028671
tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
CID 69286066
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
tert-butyl N-[4-(methylideneamino)cyclohexyl]carbamate
CID 138714983
tert-butyl N-[4-(3,3-dimethylbutanoylamino)cyclohexyl]carbamate
CID 86277406
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
tert-butyl N-[3-(ethylcarbamoyl)cyclopentyl]carbamate
CID 123825419

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate (CID 139335530) is tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate is C#CC(C)NC(=O)C1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate?
The InChIKey is DDJSLELXXNNHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-6-11(2)17-14(19)12-7-9-13(10-8-12)18-15(20)21-16(3,4)5/h1,11-13H,7-10H2,2-5H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate?
tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate has a molecular weight of 294.39 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate is sourced from PubChem (CID 139335530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).