1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one

C16H21FN2OS — CID 120656919

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
SMILESCC(CSc1ccc(F)cc1)C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H21FN2OS/c1-11(10-21-15-4-2-14(17)3-5-15)16(20)19-8-12-6-18-7-13(12)9-19/h2-5,11-13,18H,6-10H2,1H3/t11?,12-,13+
InChIKeyYCIPPHURQINKDE-YHWZYXNKSA-N
MW308.42 g/mol
LogP2.23
Rot. Bonds4

About 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one (PubChem CID 120656919) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
PubChem CID120656919
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
SMILESCC(CSc1ccc(F)cc1)C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H21FN2OS/c1-11(10-21-15-4-2-14(17)3-5-15)16(20)19-8-12-6-18-7-13(12)9-19/h2-5,11-13,18H,6-10H2,1H3/t11?,12-,13+
InChIKeyYCIPPHURQINKDE-YHWZYXNKSA-N
XLogP2.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one with MolForge

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Related Compounds

2-(2-fluorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 24980954
2-((4-fluorophenyl)thio)-N-(4-(pyrrolidin-1-yl)but-2-yn-1-yl)acetamide
CID 71792571
2-(2,4-difluorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 8770996
2-(4-fluorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 45632869
2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 45850485
2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide
CID 49724278
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 51072622
2-(2,4-difluorophenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51206983
3-(4-fluorophenyl)sulfanyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]propanamide
CID 53575473
5-oxo-N-(3-phenylsulfanylpropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55605998
3-(4-fluorophenyl)sulfanyl-N-(4-methylpentyl)propanamide
CID 60430540
5-[2-(4-fluorophenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916683

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one (CID 120656919) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one is CC(CSc1ccc(F)cc1)C(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
The InChIKey is YCIPPHURQINKDE-YHWZYXNKSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-11(10-21-15-4-2-14(17)3-5-15)16(20)19-8-12-6-18-7-13(12)9-19/h2-5,11-13,18H,6-10H2,1H3/t11?,12-,13+.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one has a molecular weight of 308.42 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one is sourced from PubChem (CID 120656919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).