tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate

C18H21NO3 — CID 175485910

IUPACtert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C=O)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C18H21NO3/c1-17(2,3)22-16(21)19-18(13-20)11-7-10-15(12-18)14-8-5-4-6-9-14/h4-11,13H,12H2,1-3H3,(H,19,21)
InChIKeyGFUULLZMHPHDDN-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate

tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate (PubChem CID 175485910) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate
PubChem CID175485910
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nametert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C=O)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C18H21NO3/c1-17(2,3)22-16(21)19-18(13-20)11-7-10-15(12-18)14-8-5-4-6-9-14/h4-11,13H,12H2,1-3H3,(H,19,21)
InChIKeyGFUULLZMHPHDDN-UHFFFAOYSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-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-[1-[methylsulfonyl-(4-phenylphenyl)carbamoyl]cyclopropyl]carbamate
CID 91150633
5-phenylcyclohexa-2,4-diene-1,1-dicarbaldehyde
CID 130276656
tert-butyl N-[1-(5-phenyl-2-pyridinyl)cyclopropyl]carbamate
CID 141105169
1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699977
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 2733195
tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate
CID 174422621
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353
tert-butyl N-(2-cyano-1,3-dihydroinden-2-yl)carbamate
CID 164650703
tert-butyl N-[(1S,6S)-6-amino-6-methyl-4-phenylcyclohex-3-en-1-yl]carbamate
CID 175072356
tert-butyl N-(1-methyl-3-oxocyclopentyl)carbamate
CID 126970299
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate?
The IUPAC name of tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate (CID 175485910) is tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate is CC(C)(C)OC(=O)NC1(C=O)C=CC=C(c2ccccc2)C1.
What is the InChIKey of tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate?
The InChIKey is GFUULLZMHPHDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-17(2,3)22-16(21)19-18(13-20)11-7-10-15(12-18)14-8-5-4-6-9-14/h4-11,13H,12H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate?
tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate has a molecular weight of 299.37 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate is sourced from PubChem (CID 175485910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).