4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C17H21ClFNO4 — CID 66618044

IUPAC4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H21ClFNO4/c1-16(2,3)24-15(23)20-8-6-17(7-9-20,14(21)22)11-4-5-12(18)13(19)10-11/h4-5,10H,6-9H2,1-3H3,(H,21,22)
InChIKeyXOJMYWDKGICLOB-UHFFFAOYSA-N
MW357.81 g/mol
LogP3.83
Rot. Bonds2

About 4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 66618044) has the molecular formula C17H21ClFNO4 and a molecular weight of 357.81 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID66618044
Molecular FormulaC17H21ClFNO4
Molecular Weight357.81 g/mol
Exact Mass357.11
IUPAC Name4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H21ClFNO4/c1-16(2,3)24-15(23)20-8-6-17(7-9-20,14(21)22)11-4-5-12(18)13(19)10-11/h4-5,10H,6-9H2,1-3H3,(H,21,22)
InChIKeyXOJMYWDKGICLOB-UHFFFAOYSA-N
XLogP3.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 66618044) is 4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is XOJMYWDKGICLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO4/c1-16(2,3)24-15(23)20-8-6-17(7-9-20,14(21)22)11-4-5-12(18)13(19)10-11/h4-5,10H,6-9H2,1-3H3,(H,21,22).
What are the key properties of 4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 357.81 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66618044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).