methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

C17H22N2O4 — CID 124721376

IUPACmethyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)c2ccc(C)nc2)O1
InChIInChI=1S/C17H22N2O4/c1-10-4-6-12(9-18-10)16(20)19-11(2)5-7-14-13(19)8-15(23-14)17(21)22-3/h4,6,9,11,13-15H,5,7-8H2,1-3H3/t11-,13-,14-,15+/m1/s1
InChIKeyACAKZILZUQVEFK-NGFQHRJXSA-N
MW318.37 g/mol
LogP1.71
Rot. Bonds2

About methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (PubChem CID 124721376) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
PubChem CID124721376
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)c2ccc(C)nc2)O1
InChIInChI=1S/C17H22N2O4/c1-10-4-6-12(9-18-10)16(20)19-11(2)5-7-14-13(19)8-15(23-14)17(21)22-3/h4,6,9,11,13-15H,5,7-8H2,1-3H3/t11-,13-,14-,15+/m1/s1
InChIKeyACAKZILZUQVEFK-NGFQHRJXSA-N
XLogP1.71
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3aR,5R,7aR)-5-methyl-4-[2-(6-methyl-3-pyridinyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124872476
methyl (2S,3aR,5R,7aR)-5-methyl-4-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124843467
methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124855242
methyl 5-methyl-4-(3-methylfuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 119051843
methyl (2S,3aR,5R,7aR)-5-methyl-4-(2-methylpyrazole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124854646
methyl 5-methyl-4-(1-methyl-2,3-dihydroindole-6-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 136540864
methyl 4-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 122140016
methyl (2S,3aR,5R,7aS)-5-methyl-4-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124872504
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 4-hydroxy-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 112632300
(2S,3aS,7aR)-N-cyclobutyl-6-(6-methylpyridine-3-carbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155874111
(6-methyl-3-pyridinyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 10058742

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (CID 124721376) is methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)c2ccc(C)nc2)O1.
What is the InChIKey of methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The InChIKey is ACAKZILZUQVEFK-NGFQHRJXSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10-4-6-12(9-18-10)16(20)19-11(2)5-7-14-13(19)8-15(23-14)17(21)22-3/h4,6,9,11,13-15H,5,7-8H2,1-3H3/t11-,13-,14-,15+/m1/s1.
What are the key properties of methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,5R,7aR)-5-methyl-4-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 124721376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).