ethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate

C22H31N3O4 — CID 71813678

IUPACethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC3(CC2)OC(=O)N(C)c2ccccc23)CC1
InChIInChI=1S/C22H31N3O4/c1-3-28-21(27)25-12-8-17(9-13-25)16-24-14-10-22(11-15-24)18-6-4-5-7-19(18)23(2)20(26)29-22/h4-7,17H,3,8-16H2,1-2H3
InChIKeyFXSQQLNKTDEABY-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.43
Rot. Bonds3

About ethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate

ethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate (PubChem CID 71813678) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
PubChem CID71813678
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nameethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC3(CC2)OC(=O)N(C)c2ccccc23)CC1
InChIInChI=1S/C22H31N3O4/c1-3-28-21(27)25-12-8-17(9-13-25)16-24-14-10-22(11-15-24)18-6-4-5-7-19(18)23(2)20(26)29-22/h4-7,17H,3,8-16H2,1-2H3
InChIKeyFXSQQLNKTDEABY-UHFFFAOYSA-N
XLogP3.43
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate (CID 71813678) is ethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CN2CCC3(CC2)OC(=O)N(C)c2ccccc23)CC1.
What is the InChIKey of ethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate?
The InChIKey is FXSQQLNKTDEABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-3-28-21(27)25-12-8-17(9-13-25)16-24-14-10-22(11-15-24)18-6-4-5-7-19(18)23(2)20(26)29-22/h4-7,17H,3,8-16H2,1-2H3.
What are the key properties of ethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate?
ethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71813678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).