methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate

C15H18F3NO2 — CID 61002805

IUPACmethyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(C)(NCC1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO2/c1-14(13(20)21-2,19-9-10-3-4-10)11-5-7-12(8-6-11)15(16,17)18/h5-8,10,19H,3-4,9H2,1-2H3
InChIKeyXNIGXGMIJHLSRE-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate

methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 61002805) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID61002805
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Namemethyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(C)(NCC1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO2/c1-14(13(20)21-2,19-9-10-3-4-10)11-5-7-12(8-6-11)15(16,17)18/h5-8,10,19H,3-4,9H2,1-2H3
InChIKeyXNIGXGMIJHLSRE-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 61001719
2-(4-chlorophenyl)-2-(cyclopropylmethylamino)propanoic acid
CID 61002092
methyl 2-(cyclopropylmethylamino)-2-(5-fluoro-2-pyridinyl)propanoate
CID 83119001
2-(cyclopropylmethylamino)-2-[4-(difluoromethoxy)phenyl]propanoic acid
CID 61001845
methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
CID 61001613
methyl 2-(4-chlorophenyl)-2-cyclopropyl-2-(cyclopropylmethylamino)acetate
CID 61001353
methyl 2-(cyclopropylmethylamino)-2-(4-fluorophenyl)butanoate
CID 54894019
ethyl 2-(propylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 60796515
2-(3-chloro-4-fluorophenyl)-2-(cyclopropylmethylamino)propanamide
CID 54889480
methyl 2-(ethylamino)-2-(4-ethylphenyl)propanoate
CID 60788368
methyl 2-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenyl]propanoate
CID 60795789
methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate
CID 54894117

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate (CID 61002805) is methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)C(C)(NCC1CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is XNIGXGMIJHLSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-14(13(20)21-2,19-9-10-3-4-10)11-5-7-12(8-6-11)15(16,17)18/h5-8,10,19H,3-4,9H2,1-2H3.
What are the key properties of methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate?
methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 301.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 61002805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).