1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid

C15H16F3NO4 — CID 58284534

IUPAC1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCC(C(F)(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)12-7-6-11(13(20)21)8-19(12)14(22)23-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,20,21)
InChIKeyZCRHDDGIVRGRQG-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.05
Rot. Bonds3

About 1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid

1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid (PubChem CID 58284534) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid
PubChem CID58284534
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCC(C(F)(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)12-7-6-11(13(20)21)8-19(12)14(22)23-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,20,21)
InChIKeyZCRHDDGIVRGRQG-UHFFFAOYSA-N
XLogP3.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid (CID 58284534) is 1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid is O=C(O)C1CCC(C(F)(F)F)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid?
The InChIKey is ZCRHDDGIVRGRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c16-15(17,18)12-7-6-11(13(20)21)8-19(12)14(22)23-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,20,21).
What are the key properties of 1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid?
1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid has a molecular weight of 331.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxycarbonyl-6-(trifluoromethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 58284534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).