5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid

C14H17FN2O2 — CID 115561183

IUPAC5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid
SMILESNc1cc(F)c(N2CC3CCCC3C2)cc1C(=O)O
InChIInChI=1S/C14H17FN2O2/c15-11-5-12(16)10(14(18)19)4-13(11)17-6-8-2-1-3-9(8)7-17/h4-5,8-9H,1-3,6-7,16H2,(H,18,19)
InChIKeyTYFDXTGXWXUSPH-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.34
Rot. Bonds2

About 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid (PubChem CID 115561183) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid.

Molecular Properties

Compound Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid
PubChem CID115561183
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid
SMILESNc1cc(F)c(N2CC3CCCC3C2)cc1C(=O)O
InChIInChI=1S/C14H17FN2O2/c15-11-5-12(16)10(14(18)19)4-13(11)17-6-8-2-1-3-9(8)7-17/h4-5,8-9H,1-3,6-7,16H2,(H,18,19)
InChIKeyTYFDXTGXWXUSPH-UHFFFAOYSA-N
XLogP2.34
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid?
The IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid (CID 115561183) is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid.
What is the SMILES notation for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid?
The canonical SMILES for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid is Nc1cc(F)c(N2CC3CCCC3C2)cc1C(=O)O.
What is the InChIKey of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid?
The InChIKey is TYFDXTGXWXUSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c15-11-5-12(16)10(14(18)19)4-13(11)17-6-8-2-1-3-9(8)7-17/h4-5,8-9H,1-3,6-7,16H2,(H,18,19).
What are the key properties of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid?
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid has a molecular weight of 264.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid is sourced from PubChem (CID 115561183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).