tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate

C18H23FN2O2 — CID 146336501

IUPACtert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate
SMILESC=CC[C@@H](/C=N/C(=C)c1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23FN2O2/c1-6-7-16(21-17(22)23-18(3,4)5)12-20-13(2)14-8-10-15(19)11-9-14/h6,8-12,16H,1-2,7H2,3-5H3,(H,21,22)/b20-12+/t16-/m0/s1
InChIKeyXMEHONMZLFVHGT-DORSJAEJSA-N
MW318.39 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate

tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate (PubChem CID 146336501) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate
PubChem CID146336501
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Nametert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate
SMILESC=CC[C@@H](/C=N/C(=C)c1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23FN2O2/c1-6-7-16(21-17(22)23-18(3,4)5)12-20-13(2)14-8-10-15(19)11-9-14/h6,8-12,16H,1-2,7H2,3-5H3,(H,21,22)/b20-12+/t16-/m0/s1
InChIKeyXMEHONMZLFVHGT-DORSJAEJSA-N
XLogP4.34
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate (CID 146336501) is tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate is C=CC[C@@H](/C=N/C(=C)c1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate?
The InChIKey is XMEHONMZLFVHGT-DORSJAEJSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-6-7-16(21-17(22)23-18(3,4)5)12-20-13(2)14-8-10-15(19)11-9-14/h6,8-12,16H,1-2,7H2,3-5H3,(H,21,22)/b20-12+/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate has a molecular weight of 318.39 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate is sourced from PubChem (CID 146336501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).