(3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C15H21ClF2N2O2 — CID 120660864

IUPAC(3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1cc(CN2C[C@H]3CNC[C@H]3C2)ccc1OC(F)F.Cl
InChIInChI=1S/C15H20F2N2O2.ClH/c1-20-14-4-10(2-3-13(14)21-15(16)17)7-19-8-11-5-18-6-12(11)9-19;/h2-4,11-12,15,18H,5-9H2,1H3;1H/t11-,12+;
InChIKeyCPOMHKFUXDJDAC-IWKKHLOMSA-N
MW334.79 g/mol
LogP2.37
Rot. Bonds5

About (3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120660864) has the molecular formula C15H21ClF2N2O2 and a molecular weight of 334.79 g/mol. Its IUPAC name is (3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120660864
Molecular FormulaC15H21ClF2N2O2
Molecular Weight334.79 g/mol
Exact Mass334.13
IUPAC Name(3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1cc(CN2C[C@H]3CNC[C@H]3C2)ccc1OC(F)F.Cl
InChIInChI=1S/C15H20F2N2O2.ClH/c1-20-14-4-10(2-3-13(14)21-15(16)17)7-19-8-11-5-18-6-12(11)9-19;/h2-4,11-12,15,18H,5-9H2,1H3;1H/t11-,12+;
InChIKeyCPOMHKFUXDJDAC-IWKKHLOMSA-N
XLogP2.37
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Related Compounds

5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916050
(2R,6R)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,6-dimethylmorpholine
CID 51924313
(3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660898
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,5-dimethylpiperazine
CID 63862972
(2S)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpiperazine
CID 82755517
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylpiperidin-4-amine
CID 79874611
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone
CID 120657561
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-methylpiperazine
CID 65416136
1-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63263935
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride
CID 172910682
1-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967904
4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120660864) is (3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is COc1cc(CN2C[C@H]3CNC[C@H]3C2)ccc1OC(F)F.Cl.
What is the InChIKey of (3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is CPOMHKFUXDJDAC-IWKKHLOMSA-N. The full InChI is InChI=1S/C15H20F2N2O2.ClH/c1-20-14-4-10(2-3-13(14)21-15(16)17)7-19-8-11-5-18-6-12(11)9-19;/h2-4,11-12,15,18H,5-9H2,1H3;1H/t11-,12+;.
What are the key properties of (3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 334.79 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120660864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).