3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

C19H20FN3O6 — CID 7641596

IUPAC3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
SMILESCOCCN1C(=O)[C@@H]2[C@H](CCC(=O)O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O
InChIInChI=1S/C19H20FN3O6/c1-29-7-6-23-16(26)14-12(4-5-13(24)25)22-19(15(14)17(23)27)10-8-9(20)2-3-11(10)21-18(19)28/h2-3,8,12,14-15,22H,4-7H2,1H3,(H,21,28)(H,24,25)/t12-,14+,15+,19-/m0/s1
InChIKeyJQRBUOAKXZQCRJ-JQZVDIJISA-N
MW405.38 g/mol
LogP0.06
Rot. Bonds6

About 3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (PubChem CID 7641596) has the molecular formula C19H20FN3O6 and a molecular weight of 405.38 g/mol. Its IUPAC name is 3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
PubChem CID7641596
Molecular FormulaC19H20FN3O6
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
SMILESCOCCN1C(=O)[C@@H]2[C@H](CCC(=O)O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O
InChIInChI=1S/C19H20FN3O6/c1-29-7-6-23-16(26)14-12(4-5-13(24)25)22-19(15(14)17(23)27)10-8-9(20)2-3-11(10)21-18(19)28/h2-3,8,12,14-15,22H,4-7H2,1H3,(H,21,28)(H,24,25)/t12-,14+,15+,19-/m0/s1
InChIKeyJQRBUOAKXZQCRJ-JQZVDIJISA-N
XLogP0.06
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid with MolForge

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Related Compounds

2-[(1R,3R,3aR,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910033
1-benzyl-5'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4900016
3-[5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 4902071
(1S,3R,3aR,6aS)-5'-fluoro-5-(2-methoxyethyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7646175
(1R,3R,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40986649
3-[(1S,3R,3aR,6aS)-5'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 40986602
5'-fluoro-1-(1-hydroxyethyl)-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4896502
(1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7643232
3-[(1S,3R,3aR,6aS)-5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 41092194
3-[(1S,3S,3aR,6aS)-5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 51554974
3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 4908199
3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 29053169

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?
The IUPAC name of 3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (CID 7641596) is 3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is COCCN1C(=O)[C@@H]2[C@H](CCC(=O)O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O.
What is the InChIKey of 3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?
The InChIKey is JQRBUOAKXZQCRJ-JQZVDIJISA-N. The full InChI is InChI=1S/C19H20FN3O6/c1-29-7-6-23-16(26)14-12(4-5-13(24)25)22-19(15(14)17(23)27)10-8-9(20)2-3-11(10)21-18(19)28/h2-3,8,12,14-15,22H,4-7H2,1H3,(H,21,28)(H,24,25)/t12-,14+,15+,19-/m0/s1.
What are the key properties of 3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?
3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid has a molecular weight of 405.38 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is sourced from PubChem (CID 7641596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).