[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone

C14H22F2N2O2 — CID 138010920

IUPAC[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone
SMILESO=C(N1CCCC(F)(F)CC1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C14H22F2N2O2/c15-14(16)3-1-5-18(6-4-14)12(19)13-9-17-8-11(13)2-7-20-10-13/h11,17H,1-10H2/t11-,13+/m1/s1
InChIKeyHUSMRWPPXQBOHM-YPMHNXCESA-N
MW288.34 g/mol
LogP1.26
Rot. Bonds1

About [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone

[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone (PubChem CID 138010920) has the molecular formula C14H22F2N2O2 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone
PubChem CID138010920
Molecular FormulaC14H22F2N2O2
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone
SMILESO=C(N1CCCC(F)(F)CC1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C14H22F2N2O2/c15-14(16)3-1-5-18(6-4-14)12(19)13-9-17-8-11(13)2-7-20-10-13/h11,17H,1-10H2/t11-,13+/m1/s1
InChIKeyHUSMRWPPXQBOHM-YPMHNXCESA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone with MolForge

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Related Compounds

(3aR,7aR)-N-methyl-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide
CID 132367667
(3aS,7aS)-N-[(4-fluorocyclohexyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010624
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone
CID 138010661
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone
CID 138010665
(3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010773
(3aS,7aS)-N-(2,2-difluorospiro[2.3]hexan-5-yl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010788
(3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010995
(3aS,7aS)-N-(3,3-difluoro-2,2-dimethylbutyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138011001
(3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138011084
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 138011229
(3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138011467
(3aS,7aS)-N-(3,3,3-trifluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138014926

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone?
The IUPAC name of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone (CID 138010920) is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone?
The canonical SMILES for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone is O=C(N1CCCC(F)(F)CC1)[C@]12CNC[C@H]1CCOC2.
What is the InChIKey of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone?
The InChIKey is HUSMRWPPXQBOHM-YPMHNXCESA-N. The full InChI is InChI=1S/C14H22F2N2O2/c15-14(16)3-1-5-18(6-4-14)12(19)13-9-17-8-11(13)2-7-20-10-13/h11,17H,1-10H2/t11-,13+/m1/s1.
What are the key properties of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone?
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone has a molecular weight of 288.34 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone is sourced from PubChem (CID 138010920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).