1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H19F3N2O3 — CID 63709787

IUPAC1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)CCCCC1
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)11(10(20)21)6-7-18(8-11)9(19)12(17)4-2-1-3-5-12/h1-8,17H2,(H,20,21)
InChIKeyWFMYGUCZVCVDQO-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.51
Rot. Bonds2

About 1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709787) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709787
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)CCCCC1
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)11(10(20)21)6-7-18(8-11)9(19)12(17)4-2-1-3-5-12/h1-8,17H2,(H,20,21)
InChIKeyWFMYGUCZVCVDQO-UHFFFAOYSA-N
XLogP1.51
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709787) is 1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is NC1(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)CCCCC1.
What is the InChIKey of 1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WFMYGUCZVCVDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c14-13(15,16)11(10(20)21)6-7-18(8-11)9(19)12(17)4-2-1-3-5-12/h1-8,17H2,(H,20,21).
What are the key properties of 1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.30 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminocyclohexanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).