methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

C18H23N3O4 — CID 162629855

IUPACmethyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(c1ncccc1C(=O)N1CCCC1)C2
InChIInChI=1S/C18H23N3O4/c1-24-17(23)18-11-21(9-13(18)10-25-12-18)15-14(5-4-6-19-15)16(22)20-7-2-3-8-20/h4-6,13H,2-3,7-12H2,1H3/t13-,18-/m0/s1
InChIKeyQUCREUAQLKEVHS-UGSOOPFHSA-N
MW345.40 g/mol
LogP0.94
Rot. Bonds3

About methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 162629855) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
PubChem CID162629855
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(c1ncccc1C(=O)N1CCCC1)C2
InChIInChI=1S/C18H23N3O4/c1-24-17(23)18-11-21(9-13(18)10-25-12-18)15-14(5-4-6-19-15)16(22)20-7-2-3-8-20/h4-6,13H,2-3,7-12H2,1H3/t13-,18-/m0/s1
InChIKeyQUCREUAQLKEVHS-UGSOOPFHSA-N
XLogP0.94
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 72918907
methyl (3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 164690604
methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162638637
(2,6-dimethylmorpholin-4-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 134016503
piperidin-1-yl-[2-(3-pyridin-4-ylazetidin-1-yl)-3-pyridinyl]methanone
CID 56865869
(3,5-dimethylpiperidin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575076
1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825
(3-methylpiperidin-1-yl)-(2-piperidin-1-yl-3-pyridinyl)methanone
CID 84576155
[2-(azepan-1-yl)-3-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 84576964
[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 164688991
phenyl-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 78806153
[4-(methylaminomethyl)piperidin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone;dihydrochloride
CID 119545764

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (CID 162629855) is methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is COC(=O)[C@@]12COC[C@@H]1CN(c1ncccc1C(=O)N1CCCC1)C2.
What is the InChIKey of methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is QUCREUAQLKEVHS-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-24-17(23)18-11-21(9-13(18)10-25-12-18)15-14(5-4-6-19-15)16(22)20-7-2-3-8-20/h4-6,13H,2-3,7-12H2,1H3/t13-,18-/m0/s1.
What are the key properties of methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 162629855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).