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

C15H21N3O4 — CID 124854646

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)c2ccnn2C)O1
InChIInChI=1S/C15H21N3O4/c1-9-4-5-12-11(8-13(22-12)15(20)21-3)18(9)14(19)10-6-7-16-17(10)2/h6-7,9,11-13H,4-5,8H2,1-3H3/t9-,11-,12-,13+/m1/s1
InChIKeyXPWQFYDZPXZYHD-JHEVNIALSA-N
MW307.35 g/mol
LogP0.74
Rot. Bonds2

About 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

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 (PubChem CID 124854646) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID124854646
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)c2ccnn2C)O1
InChIInChI=1S/C15H21N3O4/c1-9-4-5-12-11(8-13(22-12)15(20)21-3)18(9)14(19)10-6-7-16-17(10)2/h6-7,9,11-13H,4-5,8H2,1-3H3/t9-,11-,12-,13+/m1/s1
InChIKeyXPWQFYDZPXZYHD-JHEVNIALSA-N
XLogP0.74
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-(6-methylpyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124721376
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-[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)-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 (2S,3aR,5S,7aS)-5-methyl-4-(3-methylthiophene-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124737140
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,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,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,5S,7aR)-5-methyl-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124864479
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)c2ccnn2C)O1.
What is the InChIKey of 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?
The InChIKey is XPWQFYDZPXZYHD-JHEVNIALSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-9-4-5-12-11(8-13(22-12)15(20)21-3)18(9)14(19)10-6-7-16-17(10)2/h6-7,9,11-13H,4-5,8H2,1-3H3/t9-,11-,12-,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 307.35 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124854646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).