3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid

C13H19F3N2O3 — CID 107323011

IUPAC3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)C2CCCCC2C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)9-4-2-1-3-8(9)10(19)18-6-5-12(17,7-18)11(20)21/h8-9H,1-7,17H2,(H,20,21)
InChIKeyBEXRUZRLOOJPDB-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.37
Rot. Bonds2

About 3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid

3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 107323011) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID107323011
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)C2CCCCC2C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)9-4-2-1-3-8(9)10(19)18-6-5-12(17,7-18)11(20)21/h8-9H,1-7,17H2,(H,20,21)
InChIKeyBEXRUZRLOOJPDB-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
CID 115731665
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 120809161
3-amino-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylic acid
CID 107323128
azepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone
CID 115583695
1-[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]piperidine-4-carboxylic acid
CID 97323784
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 103857587
1-pyrrolidin-1-yl-2-[1-[2-(trifluoromethyl)cyclohexanecarbonyl]piperidin-4-yl]ethanone
CID 71893538
piperazin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
CID 119402656
1-[2-(trifluoromethyl)cyclohexanecarbonyl]piperidin-4-one
CID 113343194
1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
CID 119417244
[4-(2-hydroxycyclopentyl)piperazin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 71932492
2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 4206055

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid (CID 107323011) is 3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(C(=O)C2CCCCC2C(F)(F)F)C1.
What is the InChIKey of 3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BEXRUZRLOOJPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c14-13(15,16)9-4-2-1-3-8(9)10(19)18-6-5-12(17,7-18)11(20)21/h8-9H,1-7,17H2,(H,20,21).
What are the key properties of 3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 308.30 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).