tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate

C17H24FNO3 — CID 163776497

IUPACtert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate
SMILESC=CC1=CC(CC(NC(=O)OC(C)(C)C)C2CO2)CC(F)=C1
InChIInChI=1S/C17H24FNO3/c1-5-11-6-12(8-13(18)7-11)9-14(15-10-21-15)19-16(20)22-17(2,3)4/h5-7,12,14-15H,1,8-10H2,2-4H3,(H,19,20)
InChIKeyMKXWWQJOGWBBHC-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate

tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate (PubChem CID 163776497) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate
PubChem CID163776497
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Nametert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate
SMILESC=CC1=CC(CC(NC(=O)OC(C)(C)C)C2CO2)CC(F)=C1
InChIInChI=1S/C17H24FNO3/c1-5-11-6-12(8-13(18)7-11)9-14(15-10-21-15)19-16(20)22-17(2,3)4/h5-7,12,14-15H,1,8-10H2,2-4H3,(H,19,20)
InChIKeyMKXWWQJOGWBBHC-UHFFFAOYSA-N
XLogP3.65
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]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-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91580444
tert-butyl N-[2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 18975740
tert-butyl N-[2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 143558141
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 89063581
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate
CID 71726823
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-pyridin-4-ylethyl]carbamate
CID 10587696
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate
CID 163876641
tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 53398478
tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate
CID 70275623
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 71463935

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate (CID 163776497) is tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate is C=CC1=CC(CC(NC(=O)OC(C)(C)C)C2CO2)CC(F)=C1.
What is the InChIKey of tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate?
The InChIKey is MKXWWQJOGWBBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-5-11-6-12(8-13(18)7-11)9-14(15-10-21-15)19-16(20)22-17(2,3)4/h5-7,12,14-15H,1,8-10H2,2-4H3,(H,19,20).
What are the key properties of tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate?
tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate has a molecular weight of 309.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate is sourced from PubChem (CID 163776497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).