(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C17H17FN2OS — CID 97376783

IUPAC(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C1[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C17H17FN2OS/c18-14-3-1-12(2-4-14)7-19-8-13-9-20(15-5-6-22-11-15)17(21)16(13)10-19/h1-6,11,13,16H,7-10H2/t13-,16-/m0/s1
InChIKeyXQKVIBQATALUGO-BBRMVZONSA-N
MW316.40 g/mol
LogP2.98
Rot. Bonds3

About (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97376783) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97376783
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C1[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C17H17FN2OS/c18-14-3-1-12(2-4-14)7-19-8-13-9-20(15-5-6-22-11-15)17(21)16(13)10-19/h1-6,11,13,16H,7-10H2/t13-,16-/m0/s1
InChIKeyXQKVIBQATALUGO-BBRMVZONSA-N
XLogP2.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Fluorophenyl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 118739246
1-(4-fluorophenyl)-5-oxo-N-[2-(thiophen-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 49675549
(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376777
(3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401851
(5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471809
N-benzyl-3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 118739703
N-[(3-fluorophenyl)methyl]-3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 118739704
7-(2-Phenylacetyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-3-one
CID 118739708
5-(4-Fluorophenyl)-1-(thiophen-3-yl)pyrrolidin-2-one
CID 129757640
5-(2-Fluorophenyl)-1-(thiophen-3-yl)pyrrolidin-2-one
CID 129757645
N-cyclopropyl-1-(3,4-difluorophenyl)-2-oxo-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
CID 71884110
1-(4-fluorophenyl)-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 71886915

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97376783) is (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C1[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2CN1c1ccsc1.
What is the InChIKey of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is XQKVIBQATALUGO-BBRMVZONSA-N. The full InChI is InChI=1S/C17H17FN2OS/c18-14-3-1-12(2-4-14)7-19-8-13-9-20(15-5-6-22-11-15)17(21)16(13)10-19/h1-6,11,13,16H,7-10H2/t13-,16-/m0/s1.
What are the key properties of (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 316.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97376783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).