6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid

C12H19F3N2O3 — CID 63710233

IUPAC6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)11(5-7-16-8-11)10(20)17-6-3-1-2-4-9(18)19/h16H,1-8H2,(H,17,20)(H,18,19)
InChIKeyFBUIAXSHOPRNCX-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.29
Rot. Bonds7

About 6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid

6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid (PubChem CID 63710233) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid
PubChem CID63710233
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)11(5-7-16-8-11)10(20)17-6-3-1-2-4-9(18)19/h16H,1-8H2,(H,17,20)(H,18,19)
InChIKeyFBUIAXSHOPRNCX-UHFFFAOYSA-N
XLogP1.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid (CID 63710233) is 6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid?
The InChIKey is FBUIAXSHOPRNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)11(5-7-16-8-11)10(20)17-6-3-1-2-4-9(18)19/h16H,1-8H2,(H,17,20)(H,18,19).
What are the key properties of 6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid?
6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid has a molecular weight of 296.29 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 63710233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).