3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid

C15H21FN2O3 — CID 177166223

IUPAC3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(F)C(CNC(=O)C1=C/CC/C=C/C=C\1)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-11(2)18(16)13(15(20)21)10-17-14(19)12-8-6-4-3-5-7-9-12/h3-4,6,8-9,11,13H,5,7,10H2,1-2H3,(H,17,19)(H,20,21)/b4-3-,8-6-,12-9+
InChIKeyGWLTVYHBHFRZFF-ZTKYCIRSSA-N
MW296.34 g/mol
LogP1.98
Rot. Bonds6

About 3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid

3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid (PubChem CID 177166223) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid
PubChem CID177166223
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(F)C(CNC(=O)C1=C/CC/C=C/C=C\1)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-11(2)18(16)13(15(20)21)10-17-14(19)12-8-6-4-3-5-7-9-12/h3-4,6,8-9,11,13H,5,7,10H2,1-2H3,(H,17,19)(H,20,21)/b4-3-,8-6-,12-9+
InChIKeyGWLTVYHBHFRZFF-ZTKYCIRSSA-N
XLogP1.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid (CID 177166223) is 3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid is CC(C)N(F)C(CNC(=O)C1=C/CC/C=C/C=C\1)C(=O)O.
What is the InChIKey of 3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid?
The InChIKey is GWLTVYHBHFRZFF-ZTKYCIRSSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-11(2)18(16)13(15(20)21)10-17-14(19)12-8-6-4-3-5-7-9-12/h3-4,6,8-9,11,13H,5,7,10H2,1-2H3,(H,17,19)(H,20,21)/b4-3-,8-6-,12-9+.
What are the key properties of 3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid?
3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid has a molecular weight of 296.34 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1E,5Z,7Z)-cycloocta-1,5,7-triene-1-carbonyl]amino]-2-[fluoro(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 177166223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).