1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H19F3N2O3 — CID 63710863

IUPAC1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNCCCCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)11(10(19)20)5-7-17(8-11)9(18)4-2-1-3-6-16/h1-8,16H2,(H,19,20)
InChIKeyHJBSIUBCIJDKAO-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.37
Rot. Bonds6

About 1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710863) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710863
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNCCCCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)11(10(19)20)5-7-17(8-11)9(18)4-2-1-3-6-16/h1-8,16H2,(H,19,20)
InChIKeyHJBSIUBCIJDKAO-UHFFFAOYSA-N
XLogP1.37
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55165176
1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680
1-(7-aminoheptanoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123998
1-(4-amino-3-methylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81079606
7-amino-1-(4,4-dimethylpiperidin-1-yl)heptan-1-one
CID 55157660
1-(4-aminobutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144724
1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708527
6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one
CID 91109495
1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709415
1-(piperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710714
1-(6-aminohexanoyl)-4-propylpiperidine-4-carboxylic acid
CID 63125457
3-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103355732

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710863) is 1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is NCCCCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HJBSIUBCIJDKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)11(10(19)20)5-7-17(8-11)9(18)4-2-1-3-6-16/h1-8,16H2,(H,19,20).
What are the key properties of 1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminohexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).