7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid

C13H21F3N2O3 — CID 63710403

IUPAC7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)12(6-8-17-9-12)11(21)18-7-4-2-1-3-5-10(19)20/h17H,1-9H2,(H,18,21)(H,19,20)
InChIKeyXIYDEPUZHSFTPK-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.68
Rot. Bonds8

About 7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid

7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid (PubChem CID 63710403) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid
PubChem CID63710403
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)12(6-8-17-9-12)11(21)18-7-4-2-1-3-5-10(19)20/h17H,1-9H2,(H,18,21)(H,19,20)
InChIKeyXIYDEPUZHSFTPK-UHFFFAOYSA-N
XLogP1.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.68
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 7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid?
The IUPAC name of 7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid (CID 63710403) is 7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid?
The canonical SMILES for 7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid?
The InChIKey is XIYDEPUZHSFTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c14-13(15,16)12(6-8-17-9-12)11(21)18-7-4-2-1-3-5-10(19)20/h17H,1-9H2,(H,18,21)(H,19,20).
What are the key properties of 7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid?
7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid has a molecular weight of 310.32 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 63710403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).