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

C18H17FN2O2S — CID 97401851

IUPAC(3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(c1ccsc1)N1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1
InChIInChI=1S/C18H17FN2O2S/c19-15-3-1-2-12(6-15)7-20-8-14-9-21(10-16(14)18(20)23)17(22)13-4-5-24-11-13/h1-6,11,14,16H,7-10H2/t14-,16+/m1/s1
InChIKeyRKRCWDSSGKQJQT-ZBFHGGJFSA-N
MW344.41 g/mol
LogP2.62
Rot. Bonds3

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

(3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97401851) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is (3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97401851
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name(3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(c1ccsc1)N1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1
InChIInChI=1S/C18H17FN2O2S/c19-15-3-1-2-12(6-15)7-20-8-14-9-21(10-16(14)18(20)23)17(22)13-4-5-24-11-13/h1-6,11,14,16H,7-10H2/t14-,16+/m1/s1
InChIKeyRKRCWDSSGKQJQT-ZBFHGGJFSA-N
XLogP2.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Related Compounds

1-benzyl-N-methyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 24980824
1'-[3,5-bis(trifluoromethyl)benzoyl]-2-methyl-5-(thiophen-2-ylmethyl)spiro[6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-dione
CID 44334489
(3-Phenylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 2908197
N-((1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl)methyl)thiophene-2-carboxamide
CID 16919520
N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680415
1-[[4-(2-Thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 42895784
2-(4-Fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine
CID 50747041
1-[[4-(2-Thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 51195802
5-cyclopentyl-N-[(3-fluorophenyl)methyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 53171198
1-[(4-Fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-YL]pyrrolidin-2-one
CID 53195100
(2-Fluorophenyl)(4-(thiophen-3-yl)piperidin-1-yl)methanone
CID 71786954
(3-(4-Fluorophenyl)azepan-1-yl)(thiophen-2-yl)methanone
CID 73167790

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (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) is (3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C(c1ccsc1)N1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is RKRCWDSSGKQJQT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c19-15-3-1-2-12(6-15)7-20-8-14-9-21(10-16(14)18(20)23)17(22)13-4-5-24-11-13/h1-6,11,14,16H,7-10H2/t14-,16+/m1/s1.
What are the key properties of (3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 344.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97401851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).