2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid

C14H14ClF2NO4 — CID 66731660

IUPAC2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C14H14ClF2NO4/c1-22-14(21)18-3-2-7(13(19)20)6-11(18)8-4-9(16)12(15)10(17)5-8/h4-5,7,11H,2-3,6H2,1H3,(H,19,20)
InChIKeyILAAHCOYFXSGPV-UHFFFAOYSA-N
MW333.72 g/mol
LogP3.22
Rot. Bonds2

About 2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid

2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 66731660) has the molecular formula C14H14ClF2NO4 and a molecular weight of 333.72 g/mol. Its IUPAC name is 2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
PubChem CID66731660
Molecular FormulaC14H14ClF2NO4
Molecular Weight333.72 g/mol
Exact Mass333.06
IUPAC Name2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C14H14ClF2NO4/c1-22-14(21)18-3-2-7(13(19)20)6-11(18)8-4-9(16)12(15)10(17)5-8/h4-5,7,11H,2-3,6H2,1H3,(H,19,20)
InChIKeyILAAHCOYFXSGPV-UHFFFAOYSA-N
XLogP3.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.72
LogP ≤ 53.22
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 2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of 2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid (CID 66731660) is 2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for 2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid is COC(=O)N1CCC(C(=O)O)CC1c1cc(F)c(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is ILAAHCOYFXSGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO4/c1-22-14(21)18-3-2-7(13(19)20)6-11(18)8-4-9(16)12(15)10(17)5-8/h4-5,7,11H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 333.72 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-difluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66731660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).