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

C16H23N3O4 — CID 124872504

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@@H](C)N2C(=O)Cc2cnn(C)c2)O1
InChIInChI=1S/C16H23N3O4/c1-10-4-5-13-12(7-14(23-13)16(21)22-3)19(10)15(20)6-11-8-17-18(2)9-11/h8-10,12-14H,4-7H2,1-3H3/t10-,12-,13+,14+/m1/s1
InChIKeyRVVWRGOKKNGJGG-ZZVYKPCYSA-N
MW321.38 g/mol
LogP0.67
Rot. Bonds3

About 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

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 (PubChem CID 124872504) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID124872504
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@@H](C)N2C(=O)Cc2cnn(C)c2)O1
InChIInChI=1S/C16H23N3O4/c1-10-4-5-13-12(7-14(23-13)16(21)22-3)19(10)15(20)6-11-8-17-18(2)9-11/h8-10,12-14H,4-7H2,1-3H3/t10-,12-,13+,14+/m1/s1
InChIKeyRVVWRGOKKNGJGG-ZZVYKPCYSA-N
XLogP0.67
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 (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)-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 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-(thiophene-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
CID 124843467
methyl (6R)-6-methyl-4-[(1-methylpyrazol-4-yl)methyl]morpholine-2-carboxylate
CID 75426549
(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829034
(2S,3aS,7aS)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829033
(2R,3aS,6aS)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 171694101
(2R,3aS,6aS)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831579
1-(cyclopropylmethylamino)-3-(1-methylpyrazol-4-yl)propan-2-one
CID 116557707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@@H](C)N2C(=O)Cc2cnn(C)c2)O1.
What is the InChIKey of 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?
The InChIKey is RVVWRGOKKNGJGG-ZZVYKPCYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10-4-5-13-12(7-14(23-13)16(21)22-3)19(10)15(20)6-11-8-17-18(2)9-11/h8-10,12-14H,4-7H2,1-3H3/t10-,12-,13+,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 321.38 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124872504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).