methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate

C11H17NO3 — CID 15726619

IUPACmethyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](C)[C@H]2CNCC[C@H]12
InChIInChI=1S/C11H17NO3/c1-7-9-5-12-4-3-8(9)10(6-15-7)11(13)14-2/h6-9,12H,3-5H2,1-2H3/t7-,8-,9+/m0/s1
InChIKeyUFKDXENLDAZGOS-XHNCKOQMSA-N
MW211.26 g/mol
LogP0.69
Rot. Bonds1

About methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate

methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate (PubChem CID 15726619) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
PubChem CID15726619
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](C)[C@H]2CNCC[C@H]12
InChIInChI=1S/C11H17NO3/c1-7-9-5-12-4-3-8(9)10(6-15-7)11(13)14-2/h6-9,12H,3-5H2,1-2H3/t7-,8-,9+/m0/s1
InChIKeyUFKDXENLDAZGOS-XHNCKOQMSA-N
XLogP0.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-1,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 59131262
methyl (1R,4aS,6S,8aS)-6-(5,6-dimethoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
CID 118376026
methyl (1S,4aS,6S,8aS)-6-(5,6-dimethoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
CID 118376035
methyl (1S,4aS,6S,8aS)-6-(6-methoxy-3-propyl-1H-indol-2-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
CID 118376032
methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
CID 134715197
methyl (1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 11746726
calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid
CID 54606827
methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 71137427
methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 143805443
methyl (1R,15S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 129317252
methyl (1S,15S,16R,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 11871583
methyl (15R,16S,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate;chloride;hydrate
CID 90479252

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate?
The IUPAC name of methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate (CID 15726619) is methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate is COC(=O)C1=CO[C@@H](C)[C@H]2CNCC[C@H]12.
What is the InChIKey of methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate?
The InChIKey is UFKDXENLDAZGOS-XHNCKOQMSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7-9-5-12-4-3-8(9)10(6-15-7)11(13)14-2/h6-9,12H,3-5H2,1-2H3/t7-,8-,9+/m0/s1.
What are the key properties of methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate?
methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate is sourced from PubChem (CID 15726619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).