(E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid

C23H24N2O4 — CID 66932294

IUPAC(E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)C(=O)NC1(CCN(CCc3ccccc3)CC1)O2
InChIInChI=1S/C23H24N2O4/c26-21(27)9-7-18-6-8-20-19(16-18)22(28)24-23(29-20)11-14-25(15-12-23)13-10-17-4-2-1-3-5-17/h1-9,16H,10-15H2,(H,24,28)(H,26,27)/b9-7+
InChIKeyRSVVOSDBDQSAJL-VQHVLOKHSA-N
MW392.46 g/mol
LogP2.94
Rot. Bonds5

About (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid

(E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid (PubChem CID 66932294) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid
PubChem CID66932294
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)C(=O)NC1(CCN(CCc3ccccc3)CC1)O2
InChIInChI=1S/C23H24N2O4/c26-21(27)9-7-18-6-8-20-19(16-18)22(28)24-23(29-20)11-14-25(15-12-23)13-10-17-4-2-1-3-5-17/h1-9,16H,10-15H2,(H,24,28)(H,26,27)/b9-7+
InChIKeyRSVVOSDBDQSAJL-VQHVLOKHSA-N
XLogP2.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
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 (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid (CID 66932294) is (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(c1)C(=O)NC1(CCN(CCc3ccccc3)CC1)O2.
What is the InChIKey of (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid?
The InChIKey is RSVVOSDBDQSAJL-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-21(27)9-7-18-6-8-20-19(16-18)22(28)24-23(29-20)11-14-25(15-12-23)13-10-17-4-2-1-3-5-17/h1-9,16H,10-15H2,(H,24,28)(H,26,27)/b9-7+.
What are the key properties of (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid?
(E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid has a molecular weight of 392.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid is sourced from PubChem (CID 66932294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).