(3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C20H27F2N3O2 — CID 164632469

IUPAC(3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCC(C)N1CCC(N2C(=O)O[C@H]3CN(Cc4ccc(F)c(F)c4)C[C@H]32)CC1
InChIInChI=1S/C20H27F2N3O2/c1-13(2)24-7-5-15(6-8-24)25-18-11-23(12-19(18)27-20(25)26)10-14-3-4-16(21)17(22)9-14/h3-4,9,13,15,18-19H,5-8,10-12H2,1-2H3/t18-,19+/m1/s1
InChIKeyVAAFLXBRHZHDGW-MOPGFXCFSA-N
MW379.45 g/mol
LogP2.84
Rot. Bonds4

About (3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 164632469) has the molecular formula C20H27F2N3O2 and a molecular weight of 379.45 g/mol. Its IUPAC name is (3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID164632469
Molecular FormulaC20H27F2N3O2
Molecular Weight379.45 g/mol
Exact Mass379.21
IUPAC Name(3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCC(C)N1CCC(N2C(=O)O[C@H]3CN(Cc4ccc(F)c(F)c4)C[C@H]32)CC1
InChIInChI=1S/C20H27F2N3O2/c1-13(2)24-7-5-15(6-8-24)25-18-11-23(12-19(18)27-20(25)26)10-14-3-4-16(21)17(22)9-14/h3-4,9,13,15,18-19H,5-8,10-12H2,1-2H3/t18-,19+/m1/s1
InChIKeyVAAFLXBRHZHDGW-MOPGFXCFSA-N
XLogP2.84
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 164632469) is (3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is CC(C)N1CCC(N2C(=O)O[C@H]3CN(Cc4ccc(F)c(F)c4)C[C@H]32)CC1.
What is the InChIKey of (3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is VAAFLXBRHZHDGW-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H27F2N3O2/c1-13(2)24-7-5-15(6-8-24)25-18-11-23(12-19(18)27-20(25)26)10-14-3-4-16(21)17(22)9-14/h3-4,9,13,15,18-19H,5-8,10-12H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 379.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 164632469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).