(7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one

C21H19NO4 — CID 170710952

IUPAC(7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESCOc1ccc(/C=C/C(=O)N2C(=O)OC3(CC3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C21H19NO4/c1-25-17-10-7-15(8-11-17)9-12-18(23)22-19(16-5-3-2-4-6-16)21(13-14-21)26-20(22)24/h2-12,19H,13-14H2,1H3/b12-9+/t19-/m1/s1
InChIKeyVJMNQZHUBUXVNW-VSRDTVRMSA-N
MW349.39 g/mol
LogP3.96
Rot. Bonds4

About (7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one

(7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one (PubChem CID 170710952) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name(7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one
PubChem CID170710952
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESCOc1ccc(/C=C/C(=O)N2C(=O)OC3(CC3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C21H19NO4/c1-25-17-10-7-15(8-11-17)9-12-18(23)22-19(16-5-3-2-4-6-16)21(13-14-21)26-20(22)24/h2-12,19H,13-14H2,1H3/b12-9+/t19-/m1/s1
InChIKeyVJMNQZHUBUXVNW-VSRDTVRMSA-N
XLogP3.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one?
The IUPAC name of (7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one (CID 170710952) is (7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for (7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one?
The canonical SMILES for (7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one is COc1ccc(/C=C/C(=O)N2C(=O)OC3(CC3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one?
The InChIKey is VJMNQZHUBUXVNW-VSRDTVRMSA-N. The full InChI is InChI=1S/C21H19NO4/c1-25-17-10-7-15(8-11-17)9-12-18(23)22-19(16-5-3-2-4-6-16)21(13-14-21)26-20(22)24/h2-12,19H,13-14H2,1H3/b12-9+/t19-/m1/s1.
What are the key properties of (7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one?
(7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one has a molecular weight of 349.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-phenyl-4-oxa-6-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 170710952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).