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

C17H20N2O4 — CID 66932522

IUPACmethyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)N(C)C1(CCNCC1)O2
InChIInChI=1S/C17H20N2O4/c1-19-16(21)13-11-12(4-6-15(20)22-2)3-5-14(13)23-17(19)7-9-18-10-8-17/h3-6,11,18H,7-10H2,1-2H3
InChIKeyFBDGQROWPHQQPJ-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.42
Rot. Bonds2

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

methyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate (PubChem CID 66932522) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate
PubChem CID66932522
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namemethyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)N(C)C1(CCNCC1)O2
InChIInChI=1S/C17H20N2O4/c1-19-16(21)13-11-12(4-6-15(20)22-2)3-5-14(13)23-17(19)7-9-18-10-8-17/h3-6,11,18H,7-10H2,1-2H3
InChIKeyFBDGQROWPHQQPJ-UHFFFAOYSA-N
XLogP1.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 77221156
tert-butyl 6-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-3-carboxylate
CID 91268486
methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate
CID 44584092
methyl (E)-3-(1'-benzyl-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate
CID 66932243
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
methyl 3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-azetidine]-6-yl]prop-2-enoate
CID 67071694
methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate
CID 169479515
methyl (E)-3-[1'-[2-(3-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932513
methyl 3-(1'-benzyl-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl)prop-2-enoate
CID 77221223
methyl (E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
CID 67071602

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate?
The IUPAC name of methyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate (CID 66932522) is methyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)C(=O)N(C)C1(CCNCC1)O2.
What is the InChIKey of methyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate?
The InChIKey is FBDGQROWPHQQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-19-16(21)13-11-12(4-6-15(20)22-2)3-5-14(13)23-17(19)7-9-18-10-8-17/h3-6,11,18H,7-10H2,1-2H3.
What are the key properties of methyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate?
methyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate has a molecular weight of 316.36 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate is sourced from PubChem (CID 66932522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).