2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid

C16H26F2N2O2 — CID 11336061

IUPAC2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid
SMILESCC12CCC(C/C1=N\CCCC(N)(C(=O)O)C(F)F)C2(C)C
InChIInChI=1S/C16H26F2N2O2/c1-14(2)10-5-7-15(14,3)11(9-10)20-8-4-6-16(19,12(17)18)13(21)22/h10,12H,4-9,19H2,1-3H3,(H,21,22)/b20-11+
InChIKeyIYMZQQRMIJFMBX-RGVLZGJSSA-N
MW316.39 g/mol
LogP3.10
Rot. Bonds6

About 2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid

2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid (PubChem CID 11336061) has the molecular formula C16H26F2N2O2 and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid.

Molecular Properties

Compound Name2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid
PubChem CID11336061
Molecular FormulaC16H26F2N2O2
Molecular Weight316.39 g/mol
Exact Mass316.20
IUPAC Name2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid
SMILESCC12CCC(C/C1=N\CCCC(N)(C(=O)O)C(F)F)C2(C)C
InChIInChI=1S/C16H26F2N2O2/c1-14(2)10-5-7-15(14,3)11(9-10)20-8-4-6-16(19,12(17)18)13(21)22/h10,12H,4-9,19H2,1-3H3,(H,21,22)/b20-11+
InChIKeyIYMZQQRMIJFMBX-RGVLZGJSSA-N
XLogP3.10
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(difluoromethyl)-5-[(2-heptylcyclopentylidene)amino]pentanoic Acid
CID 11279441

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid?
The IUPAC name of 2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid (CID 11336061) is 2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid.
What is the SMILES notation for 2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid?
The canonical SMILES for 2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid is CC12CCC(C/C1=N\CCCC(N)(C(=O)O)C(F)F)C2(C)C.
What is the InChIKey of 2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid?
The InChIKey is IYMZQQRMIJFMBX-RGVLZGJSSA-N. The full InChI is InChI=1S/C16H26F2N2O2/c1-14(2)10-5-7-15(14,3)11(9-10)20-8-4-6-16(19,12(17)18)13(21)22/h10,12H,4-9,19H2,1-3H3,(H,21,22)/b20-11+.
What are the key properties of 2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid?
2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid has a molecular weight of 316.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(difluoromethyl)-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]pentanoic acid is sourced from PubChem (CID 11336061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).