methyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate

C14H19NO4 — CID 11666139

IUPACmethyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate
SMILESCOC(=O)N1C=C[C@@H]2C[C@H]1OC(=O)C21CCCCC1
InChIInChI=1S/C14H19NO4/c1-18-13(17)15-8-5-10-9-11(15)19-12(16)14(10)6-3-2-4-7-14/h5,8,10-11H,2-4,6-7,9H2,1H3/t10-,11-/m1/s1
InChIKeyMNGZOOUNLVRRHI-GHMZBOCLSA-N
MW265.31 g/mol
LogP2.42
Rot. Bonds

About methyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate

methyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate (PubChem CID 11666139) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate
PubChem CID11666139
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate
SMILESCOC(=O)N1C=C[C@@H]2C[C@H]1OC(=O)C21CCCCC1
InChIInChI=1S/C14H19NO4/c1-18-13(17)15-8-5-10-9-11(15)19-12(16)14(10)6-3-2-4-7-14/h5,8,10-11H,2-4,6-7,9H2,1H3/t10-,11-/m1/s1
InChIKeyMNGZOOUNLVRRHI-GHMZBOCLSA-N
XLogP2.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate?
The IUPAC name of methyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate (CID 11666139) is methyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate is COC(=O)N1C=C[C@@H]2C[C@H]1OC(=O)C21CCCCC1.
What is the InChIKey of methyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate?
The InChIKey is MNGZOOUNLVRRHI-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H19NO4/c1-18-13(17)15-8-5-10-9-11(15)19-12(16)14(10)6-3-2-4-7-14/h5,8,10-11H,2-4,6-7,9H2,1H3/t10-,11-/m1/s1.
What are the key properties of methyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate?
methyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-oxospiro[2-oxa-8-azabicyclo[3.3.1]non-6-ene-4,1'-cyclohexane]-8-carboxylate is sourced from PubChem (CID 11666139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).