(3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H20FN3O4 — CID 133127078

IUPAC(3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@]2(C(=O)O)CN(C(=O)NCc3ccc(F)cc3)C[C@@H]2C1=O
InChIInChI=1S/C17H20FN3O4/c1-2-20-9-17(15(23)24)10-21(8-13(17)14(20)22)16(25)19-7-11-3-5-12(18)6-4-11/h3-6,13H,2,7-10H2,1H3,(H,19,25)(H,23,24)/t13-,17+/m1/s1
InChIKeyJEUQJKPWMUHHSE-DYVFJYSZSA-N
MW349.36 g/mol
LogP0.90
Rot. Bonds4

About (3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133127078) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is (3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133127078
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name(3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@]2(C(=O)O)CN(C(=O)NCc3ccc(F)cc3)C[C@@H]2C1=O
InChIInChI=1S/C17H20FN3O4/c1-2-20-9-17(15(23)24)10-21(8-13(17)14(20)22)16(25)19-7-11-3-5-12(18)6-4-11/h3-6,13H,2,7-10H2,1H3,(H,19,25)(H,23,24)/t13-,17+/m1/s1
InChIKeyJEUQJKPWMUHHSE-DYVFJYSZSA-N
XLogP0.90
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

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CID 72873328
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CID 83061006
4,4-difluoro-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 154575378
(8aR)-N-benzyl-2-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 75536996
4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53135695
1-[(4-fluorophenyl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425178
(4R)-N-[(4-fluorophenyl)methyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 38197638
2-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2-oxoacetamide
CID 108529654
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CID 62097119
(3S,4R)-4-(acetamidomethyl)-3-(dimethylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 91920907
(3S)-3-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97133998
1,1-bis(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 23121950

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133127078) is (3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCN1C[C@]2(C(=O)O)CN(C(=O)NCc3ccc(F)cc3)C[C@@H]2C1=O.
What is the InChIKey of (3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JEUQJKPWMUHHSE-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-2-20-9-17(15(23)24)10-21(8-13(17)14(20)22)16(25)19-7-11-3-5-12(18)6-4-11/h3-6,13H,2,7-10H2,1H3,(H,19,25)(H,23,24)/t13-,17+/m1/s1.
What are the key properties of (3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 349.36 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133127078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).