(3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

C16H20F2N2O3 — CID 146119802

IUPAC(3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(C)[C@@H]2CN(Cc3cccc(OC(F)F)c3)C[C@H]12
InChIInChI=1S/C16H20F2N2O3/c1-19-13-9-20(8-12(13)14(22-2)15(19)21)7-10-4-3-5-11(6-10)23-16(17)18/h3-6,12-14,16H,7-9H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyDNQBNKBSPSYNNE-MJBXVCDLSA-N
MW326.34 g/mol
LogP1.58
Rot. Bonds5

About (3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

(3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119802) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119802
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name(3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(C)[C@@H]2CN(Cc3cccc(OC(F)F)c3)C[C@H]12
InChIInChI=1S/C16H20F2N2O3/c1-19-13-9-20(8-12(13)14(22-2)15(19)21)7-10-4-3-5-11(6-10)23-16(17)18/h3-6,12-14,16H,7-9H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyDNQBNKBSPSYNNE-MJBXVCDLSA-N
XLogP1.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one with MolForge

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Related Compounds

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CID 116684643
1-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanol
CID 111113680
(3S,4R)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-phenylpiperidin-3-ol
CID 162633867
1-[[4-[2-[3-(difluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930447
1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide
CID 3606191
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70751264
1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930898
1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one
CID 168501837
1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929848
trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
CID 166296635

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119802) is (3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CO[C@@H]1C(=O)N(C)[C@@H]2CN(Cc3cccc(OC(F)F)c3)C[C@H]12.
What is the InChIKey of (3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is DNQBNKBSPSYNNE-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-19-13-9-20(8-12(13)14(22-2)15(19)21)7-10-4-3-5-11(6-10)23-16(17)18/h3-6,12-14,16H,7-9H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 326.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-[[3-(difluoromethoxy)phenyl]methyl]-3-methoxy-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).