3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate

C20H22ClN3O5 — CID 11910565

IUPAC3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate
SMILESCC[C@H](C)N1C(=O)[C@@H]2[C@H](CCC(=O)[O-])[NH2+][C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C20H22ClN3O5/c1-3-9(2)24-17(27)15-13(6-7-14(25)26)23-20(16(15)18(24)28)11-8-10(21)4-5-12(11)22-19(20)29/h4-5,8-9,13,15-16,23H,3,6-7H2,1-2H3,(H,22,29)(H,25,26)/t9-,13-,15+,16-,20+/m0/s1
InChIKeySUUCXYAJPPITLV-FHCKRJPBSA-N
MW419.87 g/mol
LogP-0.64
Rot. Bonds5

About 3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate

3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate (PubChem CID 11910565) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is 3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate.

Molecular Properties

Compound Name3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate
PubChem CID11910565
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate
SMILESCC[C@H](C)N1C(=O)[C@@H]2[C@H](CCC(=O)[O-])[NH2+][C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
InChIInChI=1S/C20H22ClN3O5/c1-3-9(2)24-17(27)15-13(6-7-14(25)26)23-20(16(15)18(24)28)11-8-10(21)4-5-12(11)22-19(20)29/h4-5,8-9,13,15-16,23H,3,6-7H2,1-2H3,(H,22,29)(H,25,26)/t9-,13-,15+,16-,20+/m0/s1
InChIKeySUUCXYAJPPITLV-FHCKRJPBSA-N
XLogP-0.64
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate?
The IUPAC name of 3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate (CID 11910565) is 3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate.
What is the SMILES notation for 3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate?
The canonical SMILES for 3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate is CC[C@H](C)N1C(=O)[C@@H]2[C@H](CCC(=O)[O-])[NH2+][C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O.
What is the InChIKey of 3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate?
The InChIKey is SUUCXYAJPPITLV-FHCKRJPBSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-3-9(2)24-17(27)15-13(6-7-14(25)26)23-20(16(15)18(24)28)11-8-10(21)4-5-12(11)22-19(20)29/h4-5,8-9,13,15-16,23H,3,6-7H2,1-2H3,(H,22,29)(H,25,26)/t9-,13-,15+,16-,20+/m0/s1.
What are the key properties of 3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate?
3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate has a molecular weight of 419.87 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanoate is sourced from PubChem (CID 11910565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).