[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone

C15H18F2N2O3 — CID 120657561

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CNC[C@H]3C2)ccc1OC(F)F
InChIInChI=1S/C15H18F2N2O3/c1-21-13-4-9(2-3-12(13)22-15(16)17)14(20)19-7-10-5-18-6-11(10)8-19/h2-4,10-11,15,18H,5-8H2,1H3/t10-,11+
InChIKeyYJLKVRHJCKUJBZ-PHIMTYICSA-N
MW312.32 g/mol
LogP1.59
Rot. Bonds4

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone (PubChem CID 120657561) has the molecular formula C15H18F2N2O3 and a molecular weight of 312.32 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone
PubChem CID120657561
Molecular FormulaC15H18F2N2O3
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CNC[C@H]3C2)ccc1OC(F)F
InChIInChI=1S/C15H18F2N2O3/c1-21-13-4-9(2-3-12(13)22-15(16)17)14(20)19-7-10-5-18-6-11(10)8-19/h2-4,10-11,15,18H,5-8H2,1H3/t10-,11+
InChIKeyYJLKVRHJCKUJBZ-PHIMTYICSA-N
XLogP1.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone with MolForge

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Related Compounds

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 66212567
(3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952594
2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 120657442
(4-aminopiperidin-1-yl)-[4-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119376566
[4-(difluoromethoxy)-3-methoxyphenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493318
2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide
CID 166554045
(3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660864
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone
CID 120657272
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 66212578
[4-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 17476869
(3,4-dimethoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662312
[4-(difluoromethoxy)-3-methoxyphenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 17461515

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone (CID 120657561) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone is COc1cc(C(=O)N2C[C@H]3CNC[C@H]3C2)ccc1OC(F)F.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone?
The InChIKey is YJLKVRHJCKUJBZ-PHIMTYICSA-N. The full InChI is InChI=1S/C15H18F2N2O3/c1-21-13-4-9(2-3-12(13)22-15(16)17)14(20)19-7-10-5-18-6-11(10)8-19/h2-4,10-11,15,18H,5-8H2,1H3/t10-,11+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone has a molecular weight of 312.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone is sourced from PubChem (CID 120657561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).