methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate

C14H17F4NO2 — CID 174512740

IUPACmethyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate
SMILESCOC(=O)C(N)CC(C)C(C)c1c(F)cc(F)c(F)c1F
InChIInChI=1S/C14H17F4NO2/c1-6(4-10(19)14(20)21-3)7(2)11-8(15)5-9(16)12(17)13(11)18/h5-7,10H,4,19H2,1-3H3
InChIKeyYQGOCBNXPFXSRO-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.87
Rot. Bonds5

About methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate

methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate (PubChem CID 174512740) has the molecular formula C14H17F4NO2 and a molecular weight of 307.29 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate
PubChem CID174512740
Molecular FormulaC14H17F4NO2
Molecular Weight307.29 g/mol
Exact Mass307.12
IUPAC Namemethyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate
SMILESCOC(=O)C(N)CC(C)C(C)c1c(F)cc(F)c(F)c1F
InChIInChI=1S/C14H17F4NO2/c1-6(4-10(19)14(20)21-3)7(2)11-8(15)5-9(16)12(17)13(11)18/h5-7,10H,4,19H2,1-3H3
InChIKeyYQGOCBNXPFXSRO-UHFFFAOYSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate?
The IUPAC name of methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate (CID 174512740) is methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate.
What is the SMILES notation for methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate?
The canonical SMILES for methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate is COC(=O)C(N)CC(C)C(C)c1c(F)cc(F)c(F)c1F.
What is the InChIKey of methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate?
The InChIKey is YQGOCBNXPFXSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO2/c1-6(4-10(19)14(20)21-3)7(2)11-8(15)5-9(16)12(17)13(11)18/h5-7,10H,4,19H2,1-3H3.
What are the key properties of methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate?
methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate has a molecular weight of 307.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate is sourced from PubChem (CID 174512740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).