methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate

C10H13NO3 — CID 98066460

IUPACmethyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@@H]3[C@@H]1C(=O)N[C@@H]3C2
InChIInChI=1S/C10H13NO3/c1-14-10(13)7-4-2-5-6(3-4)11-9(12)8(5)7/h4-8H,2-3H2,1H3,(H,11,12)/t4-,5-,6+,7-,8-/m0/s1
InChIKeyHKZRIKRXCFKBDF-RLMOJYMMSA-N
MW195.22 g/mol
LogP-0.07
Rot. Bonds1

About methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 98066460) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID98066460
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@@H]3[C@@H]1C(=O)N[C@@H]3C2
InChIInChI=1S/C10H13NO3/c1-14-10(13)7-4-2-5-6(3-4)11-9(12)8(5)7/h4-8H,2-3H2,1H3,(H,11,12)/t4-,5-,6+,7-,8-/m0/s1
InChIKeyHKZRIKRXCFKBDF-RLMOJYMMSA-N
XLogP-0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
dimethyl (1R,2R,4R,8R,9S,10S,11R,12S,13R,17R)-7,14-dioxopentacyclo[10.6.0.02,9.04,8.013,17]octadecane-10,11-dicarboxylate
CID 124793417
methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate
CID 130891164
methyl (1R,5R,6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130877712
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
CID 11906386
methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride
CID 131728832
dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67802456
methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate
CID 130905595
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 98066460) is methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is COC(=O)[C@H]1[C@H]2C[C@@H]3[C@@H]1C(=O)N[C@@H]3C2.
What is the InChIKey of methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is HKZRIKRXCFKBDF-RLMOJYMMSA-N. The full InChI is InChI=1S/C10H13NO3/c1-14-10(13)7-4-2-5-6(3-4)11-9(12)8(5)7/h4-8H,2-3H2,1H3,(H,11,12)/t4-,5-,6+,7-,8-/m0/s1.
What are the key properties of methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 195.22 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,6S,7R,9S)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 98066460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).