1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H17F3N2O4 — CID 63709982

IUPAC1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(N1CCC(O)CC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)11(9(19)20)3-6-17(7-11)10(21)16-4-1-8(18)2-5-16/h8,18H,1-7H2,(H,19,20)
InChIKeyVRQGELOEBMXJFZ-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.90
Rot. Bonds1

About 1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709982) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709982
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(N1CCC(O)CC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)11(9(19)20)3-6-17(7-11)10(21)16-4-1-8(18)2-5-16/h8,18H,1-7H2,(H,19,20)
InChIKeyVRQGELOEBMXJFZ-UHFFFAOYSA-N
XLogP0.90
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(piperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710714
1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123868
(4-hydroxypiperidin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 166513698
1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710319
1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166354
1-[(2-methylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709102
1-[methyl(oxan-4-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 146121328
1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 83017337
1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708527
1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106191155
1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708921
(4-hydroxypiperidin-1-yl)-pyrrolidin-1-ylmethanone
CID 112725643

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709982) is 1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(N1CCC(O)CC1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VRQGELOEBMXJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c13-12(14,15)11(9(19)20)3-6-17(7-11)10(21)16-4-1-8(18)2-5-16/h8,18H,1-7H2,(H,19,20).
What are the key properties of 1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).