fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate

C13H21FN2O4 — CID 134339657

IUPACfluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCCCC(=O)OF
InChIInChI=1S/C13H21FN2O4/c1-4-10(17)16-13(2,3)12(19)15-9-7-5-6-8-11(18)20-14/h4H,1,5-9H2,2-3H3,(H,15,19)(H,16,17)
InChIKeyWQRLQKWHINEZCZ-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.17
Rot. Bonds9

About fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate

fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate (PubChem CID 134339657) has the molecular formula C13H21FN2O4 and a molecular weight of 288.32 g/mol. Its IUPAC name is fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate.

Molecular Properties

Compound Namefluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate
PubChem CID134339657
Molecular FormulaC13H21FN2O4
Molecular Weight288.32 g/mol
Exact Mass288.15
IUPAC Namefluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCCCC(=O)OF
InChIInChI=1S/C13H21FN2O4/c1-4-10(17)16-13(2,3)12(19)15-9-7-5-6-8-11(18)20-14/h4H,1,5-9H2,2-3H3,(H,15,19)(H,16,17)
InChIKeyWQRLQKWHINEZCZ-UHFFFAOYSA-N
XLogP1.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate with MolForge

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Related Compounds

6-(2-Acrylamido-2-methylpropyldimethylammonio)hexanoate
CID 89839294
6-[2-(Prop-2-enoylamino)hexanoylamino]hexanoic acid
CID 17935577
5-Carboxypentyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
CID 89839295
7-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]heptanoic acid
CID 134329081
6-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid
CID 134329087
5-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
CID 134329096
Methyl 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate
CID 134339626
Methyl 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate
CID 134339654
Sodium 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate
CID 141753038
Sodium 7-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]heptanoate
CID 141753039
Sodium 5-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate
CID 141753040
Ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid
CID 142609275

Frequently Asked Questions

What is the IUPAC name of fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate?
The IUPAC name of fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate (CID 134339657) is fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate.
What is the SMILES notation for fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate?
The canonical SMILES for fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate is C=CC(=O)NC(C)(C)C(=O)NCCCCCC(=O)OF.
What is the InChIKey of fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate?
The InChIKey is WQRLQKWHINEZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O4/c1-4-10(17)16-13(2,3)12(19)15-9-7-5-6-8-11(18)20-14/h4H,1,5-9H2,2-3H3,(H,15,19)(H,16,17).
What are the key properties of fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate?
fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate has a molecular weight of 288.32 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate is sourced from PubChem (CID 134339657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).