methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate

C15H16BrNO5 — CID 67280329

IUPACmethyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate
SMILESCOC(=O)C1CCC2(CC1)OC(=O)c1nc(OC)c(Br)cc12
InChIInChI=1S/C15H16BrNO5/c1-20-12-10(16)7-9-11(17-12)14(19)22-15(9)5-3-8(4-6-15)13(18)21-2/h7-8H,3-6H2,1-2H3
InChIKeyKKGXAVVPDOKGDS-UHFFFAOYSA-N
MW370.20 g/mol
LogP2.58
Rot. Bonds2

About methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate

methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate (PubChem CID 67280329) has the molecular formula C15H16BrNO5 and a molecular weight of 370.20 g/mol. Its IUPAC name is methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate.

Molecular Properties

Compound Namemethyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate
PubChem CID67280329
Molecular FormulaC15H16BrNO5
Molecular Weight370.20 g/mol
Exact Mass369.02
IUPAC Namemethyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate
SMILESCOC(=O)C1CCC2(CC1)OC(=O)c1nc(OC)c(Br)cc12
InChIInChI=1S/C15H16BrNO5/c1-20-12-10(16)7-9-11(17-12)14(19)22-15(9)5-3-8(4-6-15)13(18)21-2/h7-8H,3-6H2,1-2H3
InChIKeyKKGXAVVPDOKGDS-UHFFFAOYSA-N
XLogP2.58
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate?
The IUPAC name of methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate (CID 67280329) is methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate.
What is the SMILES notation for methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate?
The canonical SMILES for methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate is COC(=O)C1CCC2(CC1)OC(=O)c1nc(OC)c(Br)cc12.
What is the InChIKey of methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate?
The InChIKey is KKGXAVVPDOKGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO5/c1-20-12-10(16)7-9-11(17-12)14(19)22-15(9)5-3-8(4-6-15)13(18)21-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate?
methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate has a molecular weight of 370.20 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3'-bromo-2'-methoxy-7'-oxospiro[cyclohexane-4,5'-furo[3,4-b]pyridine]-1-carboxylate is sourced from PubChem (CID 67280329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).