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

C17H20FN3O4 — CID 56905980

IUPAC(3aR,6aS)-5-ethyl-2-[(2-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)NCc3ccccc3F)C[C@H]2C1=O
InChIInChI=1S/C17H20FN3O4/c1-2-20-9-17(15(23)24)10-21(8-12(17)14(20)22)16(25)19-7-11-5-3-4-6-13(11)18/h3-6,12H,2,7-10H2,1H3,(H,19,25)(H,23,24)/t12-,17+/m0/s1
InChIKeySXVDYODKTWGRQV-YVEFUNNKSA-N
MW349.36 g/mol
LogP0.90
Rot. Bonds4

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

(3aR,6aS)-5-ethyl-2-[(2-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56905980) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is (3aR,6aS)-5-ethyl-2-[(2-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-ethyl-2-[(2-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56905980
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name(3aR,6aS)-5-ethyl-2-[(2-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)NCc3ccccc3F)C[C@H]2C1=O
InChIInChI=1S/C17H20FN3O4/c1-2-20-9-17(15(23)24)10-21(8-12(17)14(20)22)16(25)19-7-11-5-3-4-6-13(11)18/h3-6,12H,2,7-10H2,1H3,(H,19,25)(H,23,24)/t12-,17+/m0/s1
InChIKeySXVDYODKTWGRQV-YVEFUNNKSA-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 (3aR,6aS)-5-ethyl-2-[(2-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 46201145
(3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 46201146
(3aR*,6aS*)-5-[(2'-methylbiphenyl-3-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56916720
(3aS,6aR)-3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56919368
(3aS*,6aS*)-2-(cyclopropylmethyl)-5-(2,3-difluoro-4-methylbenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 70714747
(3S,4R)-1-benzyl-4-{[(3,5-difluorobenzyl)amino]carbonyl}tetrahydro-1H-pyrrole-3-carboxylic acid
CID 91923591
(3aR,6aR)-5-[(3-fluorophenyl)methyl]-N,N-dimethyl-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
CID 97507828
(3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 110203766
1-Benzyl-4-{[(4-fluorophenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid
CID 110203770
1-Benzyl-4-{[(2-fluorophenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid
CID 110203777
1-Benzyl-4-[(3-methoxypropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 91911425
1-Benzyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 110203775

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-ethyl-2-[(2-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aS)-5-ethyl-2-[(2-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56905980) is (3aR,6aS)-5-ethyl-2-[(2-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-5-ethyl-2-[(2-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aS)-5-ethyl-2-[(2-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)NCc3ccccc3F)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-ethyl-2-[(2-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is SXVDYODKTWGRQV-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-2-20-9-17(15(23)24)10-21(8-12(17)14(20)22)16(25)19-7-11-5-3-4-6-13(11)18/h3-6,12H,2,7-10H2,1H3,(H,19,25)(H,23,24)/t12-,17+/m0/s1.
What are the key properties of (3aR,6aS)-5-ethyl-2-[(2-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aS)-5-ethyl-2-[(2-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 (3aR,6aS)-5-ethyl-2-[(2-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56905980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).