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

C16H21N3O3 — CID 97483084

IUPAC2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(=O)N1C[C@@H]2[C@H](CC(=O)NCc3cccnc3)CO[C@@H]2C1
InChIInChI=1S/C16H21N3O3/c1-11(20)19-8-14-13(10-22-15(14)9-19)5-16(21)18-7-12-3-2-4-17-6-12/h2-4,6,13-15H,5,7-10H2,1H3,(H,18,21)/t13-,14-,15-/m1/s1
InChIKeyPKHVXGOMJAZPTG-RBSFLKMASA-N
MW303.36 g/mol
LogP0.58
Rot. Bonds4

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

2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 97483084) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID97483084
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(=O)N1C[C@@H]2[C@H](CC(=O)NCc3cccnc3)CO[C@@H]2C1
InChIInChI=1S/C16H21N3O3/c1-11(20)19-8-14-13(10-22-15(14)9-19)5-16(21)18-7-12-3-2-4-17-6-12/h2-4,6,13-15H,5,7-10H2,1H3,(H,18,21)/t13-,14-,15-/m1/s1
InChIKeyPKHVXGOMJAZPTG-RBSFLKMASA-N
XLogP0.58
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide
CID 131683370
2-[(2R,5S)-2-methyl-5-phenylmorpholin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 99106907
2-(3-ethyl-1-hexanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 74693756
(3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 131686115
2-[(3S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone
CID 97486014
(3aS,4S,7aS)-6-propan-2-yl-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97362902
(3aR,7aR)-5-acetyl-N-(pyridin-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 97362803
2-[(3R,3aS,6aS)-5-(3-hydroxycyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
CID 155869338
(3R,4R)-4-amino-1-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 89470272
2-[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide
CID 97477952
2-[(3S,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide
CID 97482678
2-[(3R,3aS,6aS)-5-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide
CID 97483892

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 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) is 2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide is CC(=O)N1C[C@@H]2[C@H](CC(=O)NCc3cccnc3)CO[C@@H]2C1.
What is the InChIKey of 2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is PKHVXGOMJAZPTG-RBSFLKMASA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(20)19-8-14-13(10-22-15(14)9-19)5-16(21)18-7-12-3-2-4-17-6-12/h2-4,6,13-15H,5,7-10H2,1H3,(H,18,21)/t13-,14-,15-/m1/s1.
What are the key properties of 2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 303.36 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 97483084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).