3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid

C14H15F3N2O4 — CID 146425920

IUPAC3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid
SMILESO=C(ONCc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)O)C1
InChIInChI=1S/C14H15F3N2O4/c15-14(16,17)11-3-1-9(2-4-11)7-18-23-12(20)10-5-6-19(8-10)13(21)22/h1-4,10,18H,5-8H2,(H,21,22)
InChIKeyBNAHLAGJHPAMDA-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.25
Rot. Bonds4

About 3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid

3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 146425920) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID146425920
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Name3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid
SMILESO=C(ONCc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)O)C1
InChIInChI=1S/C14H15F3N2O4/c15-14(16,17)11-3-1-9(2-4-11)7-18-23-12(20)10-5-6-19(8-10)13(21)22/h1-4,10,18H,5-8H2,(H,21,22)
InChIKeyBNAHLAGJHPAMDA-UHFFFAOYSA-N
XLogP2.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
3-methoxycarbonyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylic acid
CID 146425975
ethyl 1-[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993238
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
4-[N-methyl-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146380644
(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid
CID 87429333
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672387
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
1-butanoyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 60527795
methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate
CID 84603993
(3R)-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 124576632

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid (CID 146425920) is 3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid is O=C(ONCc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)O)C1.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is BNAHLAGJHPAMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c15-14(16,17)11-3-1-9(2-4-11)7-18-23-12(20)10-5-6-19(8-10)13(21)22/h1-4,10,18H,5-8H2,(H,21,22).
What are the key properties of 3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid?
3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 332.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146425920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).