[(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate

C14H15N3O2 — CID 139242894

IUPAC[(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC=C(c2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C14H15N3O2/c1-10(18)19-13-9-5-8-12(14(13)16-17-15)11-6-3-2-4-7-11/h2-4,6-8,13-14H,5,9H2,1H3/t13-,14-/m0/s1
InChIKeyHBXXOIXIXQOEBD-KBPBESRZSA-N
MW257.29 g/mol
LogP3.47
Rot. Bonds3

About [(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate

[(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate (PubChem CID 139242894) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is [(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate
PubChem CID139242894
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name[(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC=C(c2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C14H15N3O2/c1-10(18)19-13-9-5-8-12(14(13)16-17-15)11-6-3-2-4-7-11/h2-4,6-8,13-14H,5,9H2,1H3/t13-,14-/m0/s1
InChIKeyHBXXOIXIXQOEBD-KBPBESRZSA-N
XLogP3.47
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(5R,6S)-5-azido-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate
CID 10988552
(2-azido-4-phenylmethoxycyclopentyl) acetate
CID 126646228
2-[(1R)-2-phenylcyclopent-2-en-1-yl]acetic acid
CID 131567740
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
(1R,5R)-5-azido-2-phenylcyclopent-2-en-1-ol
CID 135075271
[(5R,6R)-6-azido-5,6-dihydro-1,10-phenanthrolin-5-yl] acetate
CID 102390884
[(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate
CID 102064517
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
(1S,2R)-3-phenylcyclohex-3-ene-1,2-diol
CID 10535684
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 71662360

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate (CID 139242894) is [(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1CCC=C(c2ccccc2)[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate?
The InChIKey is HBXXOIXIXQOEBD-KBPBESRZSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10(18)19-13-9-5-8-12(14(13)16-17-15)11-6-3-2-4-7-11/h2-4,6-8,13-14H,5,9H2,1H3/t13-,14-/m0/s1.
What are the key properties of [(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate?
[(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate has a molecular weight of 257.29 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-azido-3-phenylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 139242894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).