tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate

C17H23NO2 — CID 130343821

IUPACtert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate
SMILESC=C/C=C/N(CC1=CC=CC=CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO2/c1-5-6-13-18(16(19)20-17(2,3)4)14-15-11-9-7-8-10-12-15/h5-11,13H,1,12,14H2,2-4H3/b13-6+
InChIKeyKBUZLHUMDFIPTR-AWNIVKPZSA-N
MW273.38 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate

tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate (PubChem CID 130343821) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate
PubChem CID130343821
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nametert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate
SMILESC=C/C=C/N(CC1=CC=CC=CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO2/c1-5-6-13-18(16(19)20-17(2,3)4)14-15-11-9-7-8-10-12-15/h5-11,13H,1,12,14H2,2-4H3/b13-6+
InChIKeyKBUZLHUMDFIPTR-AWNIVKPZSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)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 4-vinyl-3,6-dihydropyridine-1(2H)-carboxylate
CID 69069403
tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate
CID 123551943
Tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11333557
Tert-butyl 3,6-ditert-butylazepine-1-carboxylate
CID 21822847
tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 134857429
Tert-butyl 2,5-ditert-butylazepine-1-carboxylate
CID 134916005
tert-butyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11346130
tert-butyl 6-[(E)-hex-3-en-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 101060734
tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate
CID 10775467
Tert-butyl 2,3,4,7-tetrahydroazepine-1-carboxylate
CID 11229371
N-(t-butoxycarbonyl)-N-methyl-2-(1-methyl-pyrid-4-yl)ethanamine
CID 22451910
tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate
CID 58135001

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate (CID 130343821) is tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate is C=C/C=C/N(CC1=CC=CC=CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate?
The InChIKey is KBUZLHUMDFIPTR-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-6-13-18(16(19)20-17(2,3)4)14-15-11-9-7-8-10-12-15/h5-11,13H,1,12,14H2,2-4H3/b13-6+.
What are the key properties of tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate?
tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate has a molecular weight of 273.38 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E)-buta-1,3-dienyl]-N-(cyclohepta-1,3,5-trien-1-ylmethyl)carbamate is sourced from PubChem (CID 130343821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).