2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid

C21H24FNO2 — CID 155087661

IUPAC2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid
SMILESC=C(c1cc(F)ccc1/N=C\C)[C@H]1C[C@H]2CC(C(C)C(=O)O)=C[C@H]2C1
InChIInChI=1S/C21H24FNO2/c1-4-23-20-6-5-18(22)11-19(20)12(2)14-7-16-9-15(10-17(16)8-14)13(3)21(24)25/h4-6,9,11,13-14,16-17H,2,7-8,10H2,1,3H3,(H,24,25)/b23-4-/t13?,14-,16-,17+/m1/s1
InChIKeyDOBCLGMRFSNDQH-XQJLXJMQSA-N
MW341.43 g/mol
LogP5.25
Rot. Bonds5

About 2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid

2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid (PubChem CID 155087661) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid
PubChem CID155087661
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid
SMILESC=C(c1cc(F)ccc1/N=C\C)[C@H]1C[C@H]2CC(C(C)C(=O)O)=C[C@H]2C1
InChIInChI=1S/C21H24FNO2/c1-4-23-20-6-5-18(22)11-19(20)12(2)14-7-16-9-15(10-17(16)8-14)13(3)21(24)25/h4-6,9,11,13-14,16-17H,2,7-8,10H2,1,3H3,(H,24,25)/b23-4-/t13?,14-,16-,17+/m1/s1
InChIKeyDOBCLGMRFSNDQH-XQJLXJMQSA-N
XLogP5.25
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.43
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid?
The IUPAC name of 2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid (CID 155087661) is 2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid.
What is the SMILES notation for 2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid?
The canonical SMILES for 2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid is C=C(c1cc(F)ccc1/N=C\C)[C@H]1C[C@H]2CC(C(C)C(=O)O)=C[C@H]2C1.
What is the InChIKey of 2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid?
The InChIKey is DOBCLGMRFSNDQH-XQJLXJMQSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-4-23-20-6-5-18(22)11-19(20)12(2)14-7-16-9-15(10-17(16)8-14)13(3)21(24)25/h4-6,9,11,13-14,16-17H,2,7-8,10H2,1,3H3,(H,24,25)/b23-4-/t13?,14-,16-,17+/m1/s1.
What are the key properties of 2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid?
2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid has a molecular weight of 341.43 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5S,6aS)-5-[1-[2-(ethylideneamino)-5-fluorophenyl]ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoic acid is sourced from PubChem (CID 155087661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).