2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide

C15H21N3O4S — CID 97485904

IUPAC2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCS(=O)(=O)N1C[C@@H]2[C@H](CC(=O)NCc3ccccn3)CO[C@@H]2C1
InChIInChI=1S/C15H21N3O4S/c1-23(20,21)18-8-13-11(10-22-14(13)9-18)6-15(19)17-7-12-4-2-3-5-16-12/h2-5,11,13-14H,6-10H2,1H3,(H,17,19)/t11-,13-,14-/m1/s1
InChIKeyWJYWEPUKFJMUDR-MRVWCRGKSA-N
MW339.42 g/mol
LogP-0.01
Rot. Bonds5

About 2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 97485904) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID97485904
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCS(=O)(=O)N1C[C@@H]2[C@H](CC(=O)NCc3ccccn3)CO[C@@H]2C1
InChIInChI=1S/C15H21N3O4S/c1-23(20,21)18-8-13-11(10-22-14(13)9-18)6-15(19)17-7-12-4-2-3-5-16-12/h2-5,11,13-14H,6-10H2,1H3,(H,17,19)/t11-,13-,14-/m1/s1
InChIKeyWJYWEPUKFJMUDR-MRVWCRGKSA-N
XLogP-0.01
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155853910
2-[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 97485930
2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 97483084
2-[(2R,3S,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 96516214
2-[(2R,3aS,6aS)-5-cyclopentyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 97476502
(3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97387379
(3S,4S)-1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72870323
4-hydroxy-N-(pyridin-2-ylmethyl)pentanamide
CID 79016708
2-(1-methylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 110851953
1-methylsulfonyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 110387791
2-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155869023
2-[(3aR,7S,7aS)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide
CID 97379887

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 97485904) is 2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide is CS(=O)(=O)N1C[C@@H]2[C@H](CC(=O)NCc3ccccn3)CO[C@@H]2C1.
What is the InChIKey of 2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is WJYWEPUKFJMUDR-MRVWCRGKSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-23(20,21)18-8-13-11(10-22-14(13)9-18)6-15(19)17-7-12-4-2-3-5-16-12/h2-5,11,13-14H,6-10H2,1H3,(H,17,19)/t11-,13-,14-/m1/s1.
What are the key properties of 2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 339.42 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 97485904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).