tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate

C20H25NO2 — CID 176958232

IUPACtert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1=C/CC/C=C(c2ccccc2)/C=C\1
InChIInChI=1S/C20H25NO2/c1-20(2,3)23-19(22)21-15-16-9-7-8-12-18(14-13-16)17-10-5-4-6-11-17/h4-6,9-14H,7-8,15H2,1-3H3,(H,21,22)/b14-13-,16-9+,18-12+
InChIKeyOHLMWFFYLMIJKX-GNQBTFOGSA-N
MW311.43 g/mol
LogP4.87
Rot. Bonds3

About tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate

tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate (PubChem CID 176958232) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate
PubChem CID176958232
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nametert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1=C/CC/C=C(c2ccccc2)/C=C\1
InChIInChI=1S/C20H25NO2/c1-20(2,3)23-19(22)21-15-16-9-7-8-12-18(14-13-16)17-10-5-4-6-11-17/h4-6,9-14H,7-8,15H2,1-3H3,(H,21,22)/b14-13-,16-9+,18-12+
InChIKeyOHLMWFFYLMIJKX-GNQBTFOGSA-N
XLogP4.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]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-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate
CID 174422621
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 66929171
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
CID 67723796
tert-butyl N-(3H-indol-2-ylmethyl)carbamate
CID 158414573
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate (CID 176958232) is tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1=C/CC/C=C(c2ccccc2)/C=C\1.
What is the InChIKey of tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate?
The InChIKey is OHLMWFFYLMIJKX-GNQBTFOGSA-N. The full InChI is InChI=1S/C20H25NO2/c1-20(2,3)23-19(22)21-15-16-9-7-8-12-18(14-13-16)17-10-5-4-6-11-17/h4-6,9-14H,7-8,15H2,1-3H3,(H,21,22)/b14-13-,16-9+,18-12+.
What are the key properties of tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate?
tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate has a molecular weight of 311.43 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate is sourced from PubChem (CID 176958232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).