1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone

C18H28F2N2O3 — CID 110156577

IUPAC1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H]2CCN(C(=O)C3CCC(F)(F)CC3)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C18H28F2N2O3/c1-12(24)22-15-5-8-21(10-14(15)9-17(22,2)11-23)16(25)13-3-6-18(19,20)7-4-13/h13-15,23H,3-11H2,1-2H3/t14-,15-,17+/m0/s1
InChIKeyLHACBFSWZUIBSL-YQQAZPJKSA-N
MW358.43 g/mol
LogP2.03
Rot. Bonds2

About 1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 110156577) has the molecular formula C18H28F2N2O3 and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID110156577
Molecular FormulaC18H28F2N2O3
Molecular Weight358.43 g/mol
Exact Mass358.21
IUPAC Name1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H]2CCN(C(=O)C3CCC(F)(F)CC3)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C18H28F2N2O3/c1-12(24)22-15-5-8-21(10-14(15)9-17(22,2)11-23)16(25)13-3-6-18(19,20)7-4-13/h13-15,23H,3-11H2,1-2H3/t14-,15-,17+/m0/s1
InChIKeyLHACBFSWZUIBSL-YQQAZPJKSA-N
XLogP2.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 110156577) is 1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1[C@H]2CCN(C(=O)C3CCC(F)(F)CC3)C[C@@H]2C[C@]1(C)CO.
What is the InChIKey of 1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is LHACBFSWZUIBSL-YQQAZPJKSA-N. The full InChI is InChI=1S/C18H28F2N2O3/c1-12(24)22-15-5-8-21(10-14(15)9-17(22,2)11-23)16(25)13-3-6-18(19,20)7-4-13/h13-15,23H,3-11H2,1-2H3/t14-,15-,17+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 358.43 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 110156577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).