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

C25H40F3NO3 — CID 11753961

IUPAC[(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCCCCCCC[C@@H](N)COC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H40F3NO3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22(29)20-32-23(30)24(31-2,25(26,27)28)21-17-14-13-15-18-21/h13-15,17-18,22H,3-12,16,19-20,29H2,1-2H3/t22-,24?/m1/s1
InChIKeySEMSFGIEIMDGRH-LETIRJCYSA-N
MW459.59 g/mol
LogP6.66
Rot. Bonds17

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

[(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11753961) has the molecular formula C25H40F3NO3 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11753961
Molecular FormulaC25H40F3NO3
Molecular Weight459.59 g/mol
Exact Mass459.30
IUPAC Name[(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCCCCCCC[C@@H](N)COC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H40F3NO3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22(29)20-32-23(30)24(31-2,25(26,27)28)21-17-14-13-15-18-21/h13-15,17-18,22H,3-12,16,19-20,29H2,1-2H3/t22-,24?/m1/s1
InChIKeySEMSFGIEIMDGRH-LETIRJCYSA-N
XLogP6.66
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.66
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-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11753961) is [(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCCCCCCCCC[C@@H](N)COC(=O)C(OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is SEMSFGIEIMDGRH-LETIRJCYSA-N. The full InChI is InChI=1S/C25H40F3NO3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22(29)20-32-23(30)24(31-2,25(26,27)28)21-17-14-13-15-18-21/h13-15,17-18,22H,3-12,16,19-20,29H2,1-2H3/t22-,24?/m1/s1.
What are the key properties of [(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 459.59 g/mol, XLogP of 6.66, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11753961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).