methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate

C14H15F3N2O3 — CID 91677060

IUPACmethyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C14H15F3N2O3/c1-22-12(20)10-8-9(18-13(21)14(15,16)17)4-5-11(10)19-6-2-3-7-19/h4-5,8H,2-3,6-7H2,1H3,(H,18,21)
InChIKeyOYKWTZKTSDNTOV-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.57
Rot. Bonds3

About methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate

methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 91677060) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID91677060
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Namemethyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C14H15F3N2O3/c1-22-12(20)10-8-9(18-13(21)14(15,16)17)4-5-11(10)19-6-2-3-7-19/h4-5,8H,2-3,6-7H2,1H3,(H,18,21)
InChIKeyOYKWTZKTSDNTOV-UHFFFAOYSA-N
XLogP2.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
2-(4-ethylpiperazin-1-yl)-5-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 91677312
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
2,2-dimethyl-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]propanamide
CID 771523
methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 118454929
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334956
methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 100750375
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
methyl 5-[(2,6-dichlorobenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 2809863
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497

Frequently Asked Questions

What is the IUPAC name of methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 91677060) is methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate is COC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCCC1.
What is the InChIKey of methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is OYKWTZKTSDNTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-22-12(20)10-8-9(18-13(21)14(15,16)17)4-5-11(10)19-6-2-3-7-19/h4-5,8H,2-3,6-7H2,1H3,(H,18,21).
What are the key properties of methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate?
methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 316.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 91677060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).