methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate

C15H18F3NO5 — CID 2829549

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate
SMILESCOC(=O)C(O)(c1ccc(N(C)C(=O)OC(C)C)cc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO5/c1-9(2)24-13(21)19(3)11-7-5-10(6-8-11)14(22,12(20)23-4)15(16,17)18/h5-9,22H,1-4H3
InChIKeyVJNUZWXUWLCZJR-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.59
Rot. Bonds4

About methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate (PubChem CID 2829549) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate
PubChem CID2829549
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate
SMILESCOC(=O)C(O)(c1ccc(N(C)C(=O)OC(C)C)cc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO5/c1-9(2)24-13(21)19(3)11-7-5-10(6-8-11)14(22,12(20)23-4)15(16,17)18/h5-9,22H,1-4H3
InChIKeyVJNUZWXUWLCZJR-UHFFFAOYSA-N
XLogP2.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate (CID 2829549) is methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate is COC(=O)C(O)(c1ccc(N(C)C(=O)OC(C)C)cc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate?
The InChIKey is VJNUZWXUWLCZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5/c1-9(2)24-13(21)19(3)11-7-5-10(6-8-11)14(22,12(20)23-4)15(16,17)18/h5-9,22H,1-4H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate has a molecular weight of 349.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 2829549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).