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

C13H16F2N2O2S — CID 120657272

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone
SMILESCc1cc(OC(F)F)c(C(=O)N2C[C@H]3CNC[C@H]3C2)s1
InChIInChI=1S/C13H16F2N2O2S/c1-7-2-10(19-13(14)15)11(20-7)12(18)17-5-8-3-16-4-9(8)6-17/h2,8-9,13,16H,3-6H2,1H3/t8-,9+
InChIKeyLQRVGHNCTMJWOT-DTORHVGOSA-N
MW302.35 g/mol
LogP1.95
Rot. Bonds3

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

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone (PubChem CID 120657272) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone
PubChem CID120657272
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone
SMILESCc1cc(OC(F)F)c(C(=O)N2C[C@H]3CNC[C@H]3C2)s1
InChIInChI=1S/C13H16F2N2O2S/c1-7-2-10(19-13(14)15)11(20-7)12(18)17-5-8-3-16-4-9(8)6-17/h2,8-9,13,16H,3-6H2,1H3/t8-,9+
InChIKeyLQRVGHNCTMJWOT-DTORHVGOSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone
CID 119487308
2-[1-[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]piperidin-4-yl]acetic acid
CID 119178331
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone
CID 120657561
2-[4-[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]morpholin-2-yl]acetic acid
CID 119248261
[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823495
[4-(3-aminopropoxy)piperidin-1-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone;hydrochloride
CID 119664700
3-(difluoromethoxy)-5-methyl-N-(3-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 120555716
N-(3-aminobutyl)-3-(difluoromethoxy)-5-methylthiophene-2-carboxamide
CID 119499716
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-methylthiophen-2-yl)methanone
CID 66213343
4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid
CID 119173000
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone
CID 59268962
3-(difluoromethoxy)-5-methyl-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119504399

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone?
The IUPAC name of [(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) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone is Cc1cc(OC(F)F)c(C(=O)N2C[C@H]3CNC[C@H]3C2)s1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone?
The InChIKey is LQRVGHNCTMJWOT-DTORHVGOSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c1-7-2-10(19-13(14)15)11(20-7)12(18)17-5-8-3-16-4-9(8)6-17/h2,8-9,13,16H,3-6H2,1H3/t8-,9+.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone has a molecular weight of 302.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(difluoromethoxy)-5-methylthiophen-2-yl]methanone is sourced from PubChem (CID 120657272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).