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

C16H19ClN2O4 — CID 66932409

IUPACmethyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)NC1(CCNCC1)O2.Cl
InChIInChI=1S/C16H18N2O4.ClH/c1-21-14(19)5-3-11-2-4-13-12(10-11)15(20)18-16(22-13)6-8-17-9-7-16;/h2-5,10,17H,6-9H2,1H3,(H,18,20);1H
InChIKeyPEWBPCUOIHHGDD-UHFFFAOYSA-N
MW338.79 g/mol
LogP1.50
Rot. Bonds2

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

methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride (PubChem CID 66932409) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride
PubChem CID66932409
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Namemethyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)NC1(CCNCC1)O2.Cl
InChIInChI=1S/C16H18N2O4.ClH/c1-21-14(19)5-3-11-2-4-13-12(10-11)15(20)18-16(22-13)6-8-17-9-7-16;/h2-5,10,17H,6-9H2,1H3,(H,18,20);1H
InChIKeyPEWBPCUOIHHGDD-UHFFFAOYSA-N
XLogP1.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride?
The IUPAC name of methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride (CID 66932409) is methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride.
What is the SMILES notation for methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride?
The canonical SMILES for methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride is COC(=O)C=Cc1ccc2c(c1)C(=O)NC1(CCNCC1)O2.Cl.
What is the InChIKey of methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride?
The InChIKey is PEWBPCUOIHHGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4.ClH/c1-21-14(19)5-3-11-2-4-13-12(10-11)15(20)18-16(22-13)6-8-17-9-7-16;/h2-5,10,17H,6-9H2,1H3,(H,18,20);1H.
What are the key properties of methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride?
methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride has a molecular weight of 338.79 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride is sourced from PubChem (CID 66932409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).