(2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one

C21H26N2O4 — CID 11257220

IUPAC(2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one
SMILESC=CCO[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1[C@H]1CC(=O)CCN1CC=C
InChIInChI=1S/C21H26N2O4/c1-4-11-22-12-10-16(24)14-18(22)19-20(27-13-5-2)21(25)23(19)15-6-8-17(26-3)9-7-15/h4-9,18-20H,1-2,10-14H2,3H3/t18-,19+,20-/m1/s1
InChIKeyKZEPORRYUFDBMV-HSALFYBXSA-N
MW370.45 g/mol
LogP2.20
Rot. Bonds8

About (2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one

(2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one (PubChem CID 11257220) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one.

Molecular Properties

Compound Name(2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one
PubChem CID11257220
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one
SMILESC=CCO[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1[C@H]1CC(=O)CCN1CC=C
InChIInChI=1S/C21H26N2O4/c1-4-11-22-12-10-16(24)14-18(22)19-20(27-13-5-2)21(25)23(19)15-6-8-17(26-3)9-7-15/h4-9,18-20H,1-2,10-14H2,3H3/t18-,19+,20-/m1/s1
InChIKeyKZEPORRYUFDBMV-HSALFYBXSA-N
XLogP2.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one?
The IUPAC name of (2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one (CID 11257220) is (2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one.
What is the SMILES notation for (2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one?
The canonical SMILES for (2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one is C=CCO[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1[C@H]1CC(=O)CCN1CC=C.
What is the InChIKey of (2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one?
The InChIKey is KZEPORRYUFDBMV-HSALFYBXSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-11-22-12-10-16(24)14-18(22)19-20(27-13-5-2)21(25)23(19)15-6-8-17(26-3)9-7-15/h4-9,18-20H,1-2,10-14H2,3H3/t18-,19+,20-/m1/s1.
What are the key properties of (2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one?
(2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one has a molecular weight of 370.45 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one is sourced from PubChem (CID 11257220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).