methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate

C12H17NO3 — CID 177162535

IUPACmethyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate
SMILESCOC(=O)C1C(=O)C2CC2C12CCNCC2
InChIInChI=1S/C12H17NO3/c1-16-11(15)9-10(14)7-6-8(7)12(9)2-4-13-5-3-12/h7-9,13H,2-6H2,1H3
InChIKeyNQCDKRPQFKDYFJ-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.36
Rot. Bonds1

About methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate

methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate (PubChem CID 177162535) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate
PubChem CID177162535
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate
SMILESCOC(=O)C1C(=O)C2CC2C12CCNCC2
InChIInChI=1S/C12H17NO3/c1-16-11(15)9-10(14)7-6-8(7)12(9)2-4-13-5-3-12/h7-9,13H,2-6H2,1H3
InChIKeyNQCDKRPQFKDYFJ-UHFFFAOYSA-N
XLogP0.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate?
The IUPAC name of methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate (CID 177162535) is methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate.
What is the SMILES notation for methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate?
The canonical SMILES for methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate is COC(=O)C1C(=O)C2CC2C12CCNCC2.
What is the InChIKey of methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate?
The InChIKey is NQCDKRPQFKDYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-16-11(15)9-10(14)7-6-8(7)12(9)2-4-13-5-3-12/h7-9,13H,2-6H2,1H3.
What are the key properties of methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate?
methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxospiro[bicyclo[3.1.0]hexane-2,4'-piperidine]-3-carboxylate is sourced from PubChem (CID 177162535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).