4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C20H28ClNO4 — CID 67715135

IUPAC4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCCC1CC(Cc2ccc(Cl)cc2)(C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClNO4/c1-5-16-13-20(17(23)24,12-14-6-8-15(21)9-7-14)10-11-22(16)18(25)26-19(2,3)4/h6-9,16H,5,10-13H2,1-4H3,(H,23,24)
InChIKeyWZLKPDLBRFQNEX-UHFFFAOYSA-N
MW381.90 g/mol
LogP4.76
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 67715135) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID67715135
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Name4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCCC1CC(Cc2ccc(Cl)cc2)(C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClNO4/c1-5-16-13-20(17(23)24,12-14-6-8-15(21)9-7-14)10-11-22(16)18(25)26-19(2,3)4/h6-9,16H,5,10-13H2,1-4H3,(H,23,24)
InChIKeyWZLKPDLBRFQNEX-UHFFFAOYSA-N
XLogP4.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 67715135) is 4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CCC1CC(Cc2ccc(Cl)cc2)(C(=O)O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is WZLKPDLBRFQNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO4/c1-5-16-13-20(17(23)24,12-14-6-8-15(21)9-7-14)10-11-22(16)18(25)26-19(2,3)4/h6-9,16H,5,10-13H2,1-4H3,(H,23,24).
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 381.90 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 67715135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).