[(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C17H24F3NO3 — CID 10337731

IUPAC[(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCC[C@@H](N)COC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H24F3NO3/c1-3-4-6-11-14(21)12-24-15(22)16(23-2,17(18,19)20)13-9-7-5-8-10-13/h5,7-10,14H,3-4,6,11-12,21H2,1-2H3/t14-,16?/m1/s1
InChIKeyBGJGMDWNSNXCEG-IURRXHLWSA-N
MW347.38 g/mol
LogP3.54
Rot. Bonds9

About [(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10337731) has the molecular formula C17H24F3NO3 and a molecular weight of 347.38 g/mol. Its IUPAC name is [(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10337731
Molecular FormulaC17H24F3NO3
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Name[(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCC[C@@H](N)COC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H24F3NO3/c1-3-4-6-11-14(21)12-24-15(22)16(23-2,17(18,19)20)13-9-7-5-8-10-13/h5,7-10,14H,3-4,6,11-12,21H2,1-2H3/t14-,16?/m1/s1
InChIKeyBGJGMDWNSNXCEG-IURRXHLWSA-N
XLogP3.54
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10337731) is [(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCC[C@@H](N)COC(=O)C(OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is BGJGMDWNSNXCEG-IURRXHLWSA-N. The full InChI is InChI=1S/C17H24F3NO3/c1-3-4-6-11-14(21)12-24-15(22)16(23-2,17(18,19)20)13-9-7-5-8-10-13/h5,7-10,14H,3-4,6,11-12,21H2,1-2H3/t14-,16?/m1/s1.
What are the key properties of [(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 347.38 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10337731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).