1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid

C14H14F3NO4 — CID 66731649

IUPAC1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H14F3NO4/c1-22-14(21)18-3-2-7(13(19)20)6-11(18)8-4-9(15)12(17)10(16)5-8/h4-5,7,11H,2-3,6H2,1H3,(H,19,20)
InChIKeyDVZFFJUFTBJHBB-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.71
Rot. Bonds2

About 1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid

1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid (PubChem CID 66731649) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is 1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid
PubChem CID66731649
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H14F3NO4/c1-22-14(21)18-3-2-7(13(19)20)6-11(18)8-4-9(15)12(17)10(16)5-8/h4-5,7,11H,2-3,6H2,1H3,(H,19,20)
InChIKeyDVZFFJUFTBJHBB-UHFFFAOYSA-N
XLogP2.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid (CID 66731649) is 1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid is COC(=O)N1CCC(C(=O)O)CC1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid?
The InChIKey is DVZFFJUFTBJHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-22-14(21)18-3-2-7(13(19)20)6-11(18)8-4-9(15)12(17)10(16)5-8/h4-5,7,11H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid?
1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid has a molecular weight of 317.26 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 66731649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).