5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid

C12H16F3NO3 — CID 168691287

IUPAC5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(C2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C12H16F3NO3/c13-12(14,15)8-1-3-9(4-2-8)16-6-7(11(18)19)5-10(16)17/h7-9H,1-6H2,(H,18,19)
InChIKeyFOHCIRRQTUBEIX-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.04
Rot. Bonds2

About 5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid

5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid (PubChem CID 168691287) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid
PubChem CID168691287
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(C2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C12H16F3NO3/c13-12(14,15)8-1-3-9(4-2-8)16-6-7(11(18)19)5-10(16)17/h7-9H,1-6H2,(H,18,19)
InChIKeyFOHCIRRQTUBEIX-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168688457
4-amino-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168700059
1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 43614759
1-[4-(dimethylamino)cyclohexyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690671
5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-carboxylic acid
CID 168691313
4-(aminomethyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168660113
4-ethenyl-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168685129
(6S,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
CID 86727879
(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
CID 86727694
(6R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylic acid
CID 129388955
1-(3-carboxycyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690108
(3R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 42544015

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid (CID 168691287) is 5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(C2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of 5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FOHCIRRQTUBEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c13-12(14,15)8-1-3-9(4-2-8)16-6-7(11(18)19)5-10(16)17/h7-9H,1-6H2,(H,18,19).
What are the key properties of 5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).