[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride

C16H19ClF2N2O — CID 120659754

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride
SMILESCl.O=C(C1CC1c1ccc(F)cc1F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H18F2N2O.ClH/c17-11-1-2-12(15(18)3-11)13-4-14(13)16(21)20-7-9-5-19-6-10(9)8-20;/h1-3,9-10,13-14,19H,4-8H2;1H/t9-,10+,13?,14?;
InChIKeyAZQJYKZBGMYOMV-SNQZSCJFSA-N
MW328.79 g/mol
LogP2.17
Rot. Bonds2

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride (PubChem CID 120659754) has the molecular formula C16H19ClF2N2O and a molecular weight of 328.79 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride
PubChem CID120659754
Molecular FormulaC16H19ClF2N2O
Molecular Weight328.79 g/mol
Exact Mass328.12
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride
SMILESCl.O=C(C1CC1c1ccc(F)cc1F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H18F2N2O.ClH/c17-11-1-2-12(15(18)3-11)13-4-14(13)16(21)20-7-9-5-19-6-10(9)8-20;/h1-3,9-10,13-14,19H,4-8H2;1H/t9-,10+,13?,14?;
InChIKeyAZQJYKZBGMYOMV-SNQZSCJFSA-N
XLogP2.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
[(3S,5R)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride
CID 68536720
[2-(2,5-difluorophenyl)cyclopropyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401468
[2-(2,5-difluorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 119401469
[(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride
CID 67212459
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2,4-difluorophenyl)pyrrolidin-2-one;hydrochloride
CID 120656440
(3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125132387
[2-(2,4-difluorophenyl)cyclopropyl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572434
methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 86685838
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride
CID 120657748
2-(2,4-difluorophenyl)-N-(2-pyrrolidin-3-ylethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119536420
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone
CID 119663551

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]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride (CID 120659754) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride is Cl.O=C(C1CC1c1ccc(F)cc1F)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride?
The InChIKey is AZQJYKZBGMYOMV-SNQZSCJFSA-N. The full InChI is InChI=1S/C16H18F2N2O.ClH/c17-11-1-2-12(15(18)3-11)13-4-14(13)16(21)20-7-9-5-19-6-10(9)8-20;/h1-3,9-10,13-14,19H,4-8H2;1H/t9-,10+,13?,14?;.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride has a molecular weight of 328.79 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 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]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride is sourced from PubChem (CID 120659754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).