(1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C14H12ClNO3 — CID 95985279

IUPAC(1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@@H]1N(C(=O)/C=C/c1ccccc1Cl)C2
InChIInChI=1S/C14H12ClNO3/c15-11-4-2-1-3-9(11)5-6-13(17)16-8-10-7-12(16)14(18)19-10/h1-6,10,12H,7-8H2/b6-5+/t10-,12-/m0/s1
InChIKeyBPEADOMPGXZDDQ-FANORHCKSA-N
MW277.71 g/mol
LogP1.88
Rot. Bonds2

About (1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 95985279) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is (1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID95985279
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name(1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@@H]1N(C(=O)/C=C/c1ccccc1Cl)C2
InChIInChI=1S/C14H12ClNO3/c15-11-4-2-1-3-9(11)5-6-13(17)16-8-10-7-12(16)14(18)19-10/h1-6,10,12H,7-8H2/b6-5+/t10-,12-/m0/s1
InChIKeyBPEADOMPGXZDDQ-FANORHCKSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 95985279) is (1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@H]2C[C@@H]1N(C(=O)/C=C/c1ccccc1Cl)C2.
What is the InChIKey of (1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is BPEADOMPGXZDDQ-FANORHCKSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-11-4-2-1-3-9(11)5-6-13(17)16-8-10-7-12(16)14(18)19-10/h1-6,10,12H,7-8H2/b6-5+/t10-,12-/m0/s1.
What are the key properties of (1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 277.71 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 95985279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).