methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate

C23H24N2O4 — CID 66932243

IUPACmethyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)NC1(CCN(Cc3ccccc3)CC1)O2
InChIInChI=1S/C23H24N2O4/c1-28-21(26)10-8-17-7-9-20-19(15-17)22(27)24-23(29-20)11-13-25(14-12-23)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,24,27)/b10-8+
InChIKeyPKZJDVJYUSXEIB-CSKARUKUSA-N
MW392.46 g/mol
LogP2.99
Rot. Bonds4

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

methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate (PubChem CID 66932243) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate
PubChem CID66932243
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namemethyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)NC1(CCN(Cc3ccccc3)CC1)O2
InChIInChI=1S/C23H24N2O4/c1-28-21(26)10-8-17-7-9-20-19(15-17)22(27)24-23(29-20)11-13-25(14-12-23)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,24,27)/b10-8+
InChIKeyPKZJDVJYUSXEIB-CSKARUKUSA-N
XLogP2.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate with MolForge

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Related Compounds

methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride
CID 66932409
(E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932294
methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
CID 77221223
(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'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,3'-piperidine]-6-yl)prop-2-enoic acid
CID 123336038
methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 67071602
methyl (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-pyrrolidine]-6-yl]prop-2-enoate
CID 67071414
methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932374
(E)-N-hydroxy-3-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enamide
CID 71698854
N-hydroxy-3-(1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enamide
CID 78153116
methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate
CID 67071694
methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932474

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate (CID 66932243) is methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)C(=O)NC1(CCN(Cc3ccccc3)CC1)O2.
What is the InChIKey of methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate?
The InChIKey is PKZJDVJYUSXEIB-CSKARUKUSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-28-21(26)10-8-17-7-9-20-19(15-17)22(27)24-23(29-20)11-13-25(14-12-23)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,24,27)/b10-8+.
What are the key properties of methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate?
methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate has a molecular weight of 392.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate is sourced from PubChem (CID 66932243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).