tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate

C23H44FNO2 — CID 54576178

IUPACtert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](F)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H44FNO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)20(2)25-22(26)27-23(3,4)5/h18-21H,6-17H2,1-5H3,(H,25,26)/b19-18+/t20-,21+/m0/s1
InChIKeyFUEZTQWEYDSXAK-KXWXBGGASA-N
MW385.61 g/mol
LogP7.49
Rot. Bonds15

About tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate

tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate (PubChem CID 54576178) has the molecular formula C23H44FNO2 and a molecular weight of 385.61 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate
PubChem CID54576178
Molecular FormulaC23H44FNO2
Molecular Weight385.61 g/mol
Exact Mass385.34
IUPAC Nametert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](F)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H44FNO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)20(2)25-22(26)27-23(3,4)5/h18-21H,6-17H2,1-5H3,(H,25,26)/b19-18+/t20-,21+/m0/s1
InChIKeyFUEZTQWEYDSXAK-KXWXBGGASA-N
XLogP7.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.61
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E,2S,3R)-3-fluorooctadec-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

Related Compounds

N-1-Boc-Amino-3-cyclopentene
CID 2756764
tert-Butyl cyclohex-3-enylcarbamate
CID 11063381
tert-Butyl (4-fluorocyclohex-3-en-1-yl)carbamate
CID 45092205
(R)-4-(Boc-amino)cyclohexene
CID 66696471
tert-butyl N-[(2E)-5,5-difluoroocta-2,7-dien-4-yl]carbamate
CID 15021210
N-Boc-1-fluoropent-4-EN-2-amine
CID 20508337
tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate
CID 54542556
t-Butyl [4-(4-fluorobutylidene)cyclohexyl]-carbamate
CID 86629086
2-fluoroethyl N-[(E)-nonadec-12-en-6-yl]carbamate
CID 87314614
tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate
CID 123626510
tert-butyl N-(1-fluorohex-5-en-2-yl)carbamate
CID 168224196
2-fluoroethyl N-nonadec-12-en-6-ylcarbamate
CID 173054480

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate (CID 54576178) is tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate is CCCCCCCCCCCCC/C=C/[C@@H](F)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate?
The InChIKey is FUEZTQWEYDSXAK-KXWXBGGASA-N. The full InChI is InChI=1S/C23H44FNO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)20(2)25-22(26)27-23(3,4)5/h18-21H,6-17H2,1-5H3,(H,25,26)/b19-18+/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate has a molecular weight of 385.61 g/mol, XLogP of 7.49, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]carbamate is sourced from PubChem (CID 54576178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).