4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C14H21F3N2O3 — CID 122024168

IUPAC4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCC(CC(F)(F)F)C2)CC1
InChIInChI=1S/C14H21F3N2O3/c15-14(16,17)7-9-5-6-19(8-9)13(22)18-11-3-1-10(2-4-11)12(20)21/h9-11H,1-8H2,(H,18,22)(H,20,21)
InChIKeyKSZATOQWUKUSHI-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.61
Rot. Bonds3

About 4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024168) has the molecular formula C14H21F3N2O3 and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024168
Molecular FormulaC14H21F3N2O3
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Name4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCC(CC(F)(F)F)C2)CC1
InChIInChI=1S/C14H21F3N2O3/c15-14(16,17)7-9-5-6-19(8-9)13(22)18-11-3-1-10(2-4-11)12(20)21/h9-11H,1-8H2,(H,18,22)(H,20,21)
InChIKeyKSZATOQWUKUSHI-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-(Carbamoylamino)cyclohexane-1-carboxylic acid
CID 45792187
4-(2-Fluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 312741
Methyl 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylate
CID 17859087
methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 67406508
methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 67406509
4-[[Fluoro(pyrrolidin-1-yl)methyl]-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 140127869
4-[Fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 141053623
4-[(2-Fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 141053657
4-(3-Oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 177749043
4-(Trifluoroacetamido)cyclohexane-1-carboxylic acid
CID 14788218
4-(3,3,3-Trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55175145
4-(3,3,3-Trifluoropropanoylamino)cyclohexane-1-carboxylic acid
CID 60809511

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122024168) is 4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCC(CC(F)(F)F)C2)CC1.
What is the InChIKey of 4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KSZATOQWUKUSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O3/c15-14(16,17)7-9-5-6-19(8-9)13(22)18-11-3-1-10(2-4-11)12(20)21/h9-11H,1-8H2,(H,18,22)(H,20,21).
What are the key properties of 4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 322.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).