[(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate

C15H19N3O2 — CID 134858093

IUPAC[(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate
SMILESC=C[C@H](CCc1ccccc1)OC(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C15H19N3O2/c1-2-14(11-10-13-7-4-3-5-8-13)20-15(19)9-6-12-17-18-16/h2-5,7-8,14H,1,6,9-12H2/t14-/m1/s1
InChIKeyCCQVNLJXZIVKHR-CQSZACIVSA-N
MW273.34 g/mol
LogP3.81
Rot. Bonds9

About [(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate

[(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate (PubChem CID 134858093) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is [(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate.

Molecular Properties

Compound Name[(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate
PubChem CID134858093
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name[(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate
SMILESC=C[C@H](CCc1ccccc1)OC(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C15H19N3O2/c1-2-14(11-10-13-7-4-3-5-8-13)20-15(19)9-6-12-17-18-16/h2-5,7-8,14H,1,6,9-12H2/t14-/m1/s1
InChIKeyCCQVNLJXZIVKHR-CQSZACIVSA-N
XLogP3.81
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-phenylpent-1-en-3-yl 2-iodoacetate
CID 132521058
5-phenylpent-1-en-3-yl 2-bromopropanoate
CID 139257461
N-(3-azidopropyl)-3-phenylpropanamide
CID 61344003
N-(4-azidobutyl)-4-phenylbutanamide
CID 114182194
5-phenylpent-1-en-3-yl N-(4-methylphenyl)sulfonylcarbamate
CID 102001467
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
(4-azido-1-phenylbutyl) carbamate
CID 121415286
3,4-diazidobutylbenzene
CID 151154204
(3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid
CID 163513665
(7-azido-3-ethynylheptyl)benzene
CID 132522566
(1-azido-3-oxopropan-2-yl) benzoate
CID 71335643
12-azido-N-benzyldodecanamide
CID 19611794

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate?
The IUPAC name of [(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate (CID 134858093) is [(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate.
What is the SMILES notation for [(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate?
The canonical SMILES for [(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate is C=C[C@H](CCc1ccccc1)OC(=O)CCCN=[N+]=[N-].
What is the InChIKey of [(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate?
The InChIKey is CCQVNLJXZIVKHR-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-14(11-10-13-7-4-3-5-8-13)20-15(19)9-6-12-17-18-16/h2-5,7-8,14H,1,6,9-12H2/t14-/m1/s1.
What are the key properties of [(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate?
[(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate has a molecular weight of 273.34 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate is sourced from PubChem (CID 134858093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).