2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide

C18H22FN3O3 — CID 131683370

IUPAC2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide
SMILESO=C(C[C@H]1CO[C@@H]2CN(C(=O)C3(F)CCC3)C[C@H]12)Nc1cccnc1
InChIInChI=1S/C18H22FN3O3/c19-18(4-2-5-18)17(24)22-9-14-12(11-25-15(14)10-22)7-16(23)21-13-3-1-6-20-8-13/h1,3,6,8,12,14-15H,2,4-5,7,9-11H2,(H,21,23)/t12-,14+,15+/m0/s1
InChIKeyPQSFJKBCSVFVOJ-NWANDNLSSA-N
MW347.39 g/mol
LogP1.78
Rot. Bonds4

About 2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide

2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide (PubChem CID 131683370) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide
PubChem CID131683370
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide
SMILESO=C(C[C@H]1CO[C@@H]2CN(C(=O)C3(F)CCC3)C[C@H]12)Nc1cccnc1
InChIInChI=1S/C18H22FN3O3/c19-18(4-2-5-18)17(24)22-9-14-12(11-25-15(14)10-22)7-16(23)21-13-3-1-6-20-8-13/h1,3,6,8,12,14-15H,2,4-5,7,9-11H2,(H,21,23)/t12-,14+,15+/m0/s1
InChIKeyPQSFJKBCSVFVOJ-NWANDNLSSA-N
XLogP1.78
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[[(3S,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155859357
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
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-[(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-cyclopropyl-N-pyridin-3-ylacetamide
CID 131129634
(3R,3aS,6aS)-5-(oxan-4-yl)-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide
CID 97486367
2-(cyclopropylmethylamino)-N-pyridin-3-ylacetamide;dihydrochloride
CID 119827153
(3aR,7S,7aR)-2-(1-methylcyclohex-3-ene-1-carbonyl)-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 131689993
(4R,4aR,8aR)-6-(3,3-difluorocyclobutanecarbonyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 131687927
2-[(3S,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyrazin-2-ylacetamide
CID 97482547

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide?
The IUPAC name of 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) is 2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide is O=C(C[C@H]1CO[C@@H]2CN(C(=O)C3(F)CCC3)C[C@H]12)Nc1cccnc1.
What is the InChIKey of 2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide?
The InChIKey is PQSFJKBCSVFVOJ-NWANDNLSSA-N. The full InChI is InChI=1S/C18H22FN3O3/c19-18(4-2-5-18)17(24)22-9-14-12(11-25-15(14)10-22)7-16(23)21-13-3-1-6-20-8-13/h1,3,6,8,12,14-15H,2,4-5,7,9-11H2,(H,21,23)/t12-,14+,15+/m0/s1.
What are the key properties of 2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide?
2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide has a molecular weight of 347.39 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 131683370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).