methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate

C10H17NO3 — CID 124709767

IUPACmethyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2N[C@H](C)CC[C@H]2O1
InChIInChI=1S/C10H17NO3/c1-6-3-4-8-7(11-6)5-9(14-8)10(12)13-2/h6-9,11H,3-5H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyOKOJKJVMRGFNAN-XAVMHZPKSA-N
MW199.25 g/mol
LogP0.46
Rot. Bonds1

About methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate

methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate (PubChem CID 124709767) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate
PubChem CID124709767
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2N[C@H](C)CC[C@H]2O1
InChIInChI=1S/C10H17NO3/c1-6-3-4-8-7(11-6)5-9(14-8)10(12)13-2/h6-9,11H,3-5H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyOKOJKJVMRGFNAN-XAVMHZPKSA-N
XLogP0.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl (2R,4R)-4-methyloxetane-2-carboxylate
CID 77068268
methyl (2R,5R)-5-methylpyrrolidine-2-carboxylate
CID 45089980
methyl (2S,5R)-5-methylpyrrolidine-2-carboxylate;hydrochloride
CID 162341812
dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate
CID 92523864
methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124842551
methyl (2S,3aR,5R,7aS)-4-(2-amino-2-oxoethyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124856045
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
methyl 6-methylpiperidine-2-carboxylate
CID 13205605
methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 59319777
2-methoxycarbonyl-4-methylcyclohexane-1-carboxylic acid
CID 58841229
methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
CID 58683503
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate (CID 124709767) is methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2N[C@H](C)CC[C@H]2O1.
What is the InChIKey of methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate?
The InChIKey is OKOJKJVMRGFNAN-XAVMHZPKSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6-3-4-8-7(11-6)5-9(14-8)10(12)13-2/h6-9,11H,3-5H2,1-2H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate?
methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,5R,7aR)-5-methyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 124709767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).