3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid

C10H12FNO3 — CID 173207409

IUPAC3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1(F)C=CCC=C1
InChIInChI=1S/C10H12FNO3/c11-10(5-2-1-3-6-10)9(15)12-7-4-8(13)14/h2-3,5-6H,1,4,7H2,(H,12,15)(H,13,14)
InChIKeyFRYWHKPMNUFIFP-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.80
Rot. Bonds4

About 3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid

3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid (PubChem CID 173207409) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is 3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid
PubChem CID173207409
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1(F)C=CCC=C1
InChIInChI=1S/C10H12FNO3/c11-10(5-2-1-3-6-10)9(15)12-7-4-8(13)14/h2-3,5-6H,1,4,7H2,(H,12,15)(H,13,14)
InChIKeyFRYWHKPMNUFIFP-UHFFFAOYSA-N
XLogP0.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid (CID 173207409) is 3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)C1(F)C=CCC=C1.
What is the InChIKey of 3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid?
The InChIKey is FRYWHKPMNUFIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3/c11-10(5-2-1-3-6-10)9(15)12-7-4-8(13)14/h2-3,5-6H,1,4,7H2,(H,12,15)(H,13,14).
What are the key properties of 3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid?
3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid has a molecular weight of 213.21 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-fluorocyclohexa-2,5-diene-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 173207409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).