methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate

C14H16F3NO3 — CID 60795789

IUPACmethyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)C(C)(NC1CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c1-13(12(19)20-2,18-10-5-6-10)9-3-7-11(8-4-9)21-14(15,16)17/h3-4,7-8,10,18H,5-6H2,1-2H3
InChIKeyFPRBFTREEIWCQC-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.73
Rot. Bonds5

About methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate

methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 60795789) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate
PubChem CID60795789
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Namemethyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)C(C)(NC1CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c1-13(12(19)20-2,18-10-5-6-10)9-3-7-11(8-4-9)21-14(15,16)17/h3-4,7-8,10,18H,5-6H2,1-2H3
InChIKeyFPRBFTREEIWCQC-UHFFFAOYSA-N
XLogP2.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate (CID 60795789) is methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate is COC(=O)C(C)(NC1CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is FPRBFTREEIWCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-13(12(19)20-2,18-10-5-6-10)9-3-7-11(8-4-9)21-14(15,16)17/h3-4,7-8,10,18H,5-6H2,1-2H3.
What are the key properties of methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate?
methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 303.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 60795789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).