tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate

C22H29FN2O3 — CID 88913038

IUPACtert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate
SMILESC=C/C=C(\C=C(/N)N(C(=O)OC(C)(C)C)C(C)C)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H29FN2O3/c1-7-8-16(13-19(26)17-9-11-18(23)12-10-17)14-20(24)25(15(2)3)21(27)28-22(4,5)6/h7-12,14-15H,1,13,24H2,2-6H3/b16-8-,20-14+
InChIKeyFTDCFXJOOVXJFY-KKNFMRRZSA-N
MW388.48 g/mol
LogP4.96
Rot. Bonds7

About tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate

tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate (PubChem CID 88913038) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate
PubChem CID88913038
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Nametert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate
SMILESC=C/C=C(\C=C(/N)N(C(=O)OC(C)(C)C)C(C)C)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H29FN2O3/c1-7-8-16(13-19(26)17-9-11-18(23)12-10-17)14-20(24)25(15(2)3)21(27)28-22(4,5)6/h7-12,14-15H,1,13,24H2,2-6H3/b16-8-,20-14+
InChIKeyFTDCFXJOOVXJFY-KKNFMRRZSA-N
XLogP4.96
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate (CID 88913038) is tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate is C=C/C=C(\C=C(/N)N(C(=O)OC(C)(C)C)C(C)C)CC(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate?
The InChIKey is FTDCFXJOOVXJFY-KKNFMRRZSA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-7-8-16(13-19(26)17-9-11-18(23)12-10-17)14-20(24)25(15(2)3)21(27)28-22(4,5)6/h7-12,14-15H,1,13,24H2,2-6H3/b16-8-,20-14+.
What are the key properties of tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate?
tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate has a molecular weight of 388.48 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 88913038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).