1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol

C14H17NO — CID 101353403

IUPAC1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol
SMILESC=CCN1[C@H](C(O)C=C)[C@@H]1c1ccccc1
InChIInChI=1S/C14H17NO/c1-3-10-15-13(14(15)12(16)4-2)11-8-6-5-7-9-11/h3-9,12-14,16H,1-2,10H2/t12?,13-,14+,15?/m0/s1
InChIKeyIHMOABZOBZANOX-RAFNIBEQSA-N
MW215.30 g/mol
LogP2.14
Rot. Bonds5

About 1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol

1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol (PubChem CID 101353403) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol
PubChem CID101353403
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol
SMILESC=CCN1[C@H](C(O)C=C)[C@@H]1c1ccccc1
InChIInChI=1S/C14H17NO/c1-3-10-15-13(14(15)12(16)4-2)11-8-6-5-7-9-11/h3-9,12-14,16H,1-2,10H2/t12?,13-,14+,15?/m0/s1
InChIKeyIHMOABZOBZANOX-RAFNIBEQSA-N
XLogP2.14
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol?
The IUPAC name of 1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol (CID 101353403) is 1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol is C=CCN1[C@H](C(O)C=C)[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol?
The InChIKey is IHMOABZOBZANOX-RAFNIBEQSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-10-15-13(14(15)12(16)4-2)11-8-6-5-7-9-11/h3-9,12-14,16H,1-2,10H2/t12?,13-,14+,15?/m0/s1.
What are the key properties of 1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol?
1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol has a molecular weight of 215.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-phenyl-1-prop-2-enylaziridin-2-yl]prop-2-en-1-ol is sourced from PubChem (CID 101353403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).