3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid

C22H22N2O4 — CID 123336038

IUPAC3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)C(=O)NC1(CCCN(Cc3ccccc3)C1)O2
InChIInChI=1S/C22H22N2O4/c25-20(26)10-8-16-7-9-19-18(13-16)21(27)23-22(28-19)11-4-12-24(15-22)14-17-5-2-1-3-6-17/h1-3,5-10,13H,4,11-12,14-15H2,(H,23,27)(H,25,26)
InChIKeyRCMLZCHLAMCYEA-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.90
Rot. Bonds4

About 3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid

3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid (PubChem CID 123336038) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid
PubChem CID123336038
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)C(=O)NC1(CCCN(Cc3ccccc3)C1)O2
InChIInChI=1S/C22H22N2O4/c25-20(26)10-8-16-7-9-19-18(13-16)21(27)23-22(28-19)11-4-12-24(15-22)14-17-5-2-1-3-6-17/h1-3,5-10,13H,4,11-12,14-15H2,(H,23,27)(H,25,26)
InChIKeyRCMLZCHLAMCYEA-UHFFFAOYSA-N
XLogP2.90
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.90
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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Related Compounds

(E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932294
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880
methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate
CID 66932243
(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-hydroxyprop-2-enamide
CID 51356716
methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 67071602
(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 71698938
3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221171
3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932571
3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221147
methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
CID 77221223
(E)-N-hydroxy-3-[1'-[1-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl]prop-2-enamide
CID 87258281
(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
CID 86671980

Frequently Asked Questions

What is the IUPAC name of 3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid?
The IUPAC name of 3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid (CID 123336038) is 3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid is O=C(O)C=Cc1ccc2c(c1)C(=O)NC1(CCCN(Cc3ccccc3)C1)O2.
What is the InChIKey of 3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid?
The InChIKey is RCMLZCHLAMCYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-20(26)10-8-16-7-9-19-18(13-16)21(27)23-22(28-19)11-4-12-24(15-22)14-17-5-2-1-3-6-17/h1-3,5-10,13H,4,11-12,14-15H2,(H,23,27)(H,25,26).
What are the key properties of 3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid?
3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid is sourced from PubChem (CID 123336038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).