2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid

C16H23ClN2O2 — CID 67369153

IUPAC2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Nc2ccc(Cl)cc2)CCN1C(=O)O
InChIInChI=1S/C16H23ClN2O2/c1-16(2,3)14-10-13(8-9-19(14)15(20)21)18-12-6-4-11(17)5-7-12/h4-7,13-14,18H,8-10H2,1-3H3,(H,20,21)
InChIKeyUGDWBEUYKYTKJU-UHFFFAOYSA-N
MW310.82 g/mol
LogP4.31
Rot. Bonds2

About 2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid

2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid (PubChem CID 67369153) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid
PubChem CID67369153
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Nc2ccc(Cl)cc2)CCN1C(=O)O
InChIInChI=1S/C16H23ClN2O2/c1-16(2,3)14-10-13(8-9-19(14)15(20)21)18-12-6-4-11(17)5-7-12/h4-7,13-14,18H,8-10H2,1-3H3,(H,20,21)
InChIKeyUGDWBEUYKYTKJU-UHFFFAOYSA-N
XLogP4.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid (CID 67369153) is 2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid is CC(C)(C)C1CC(Nc2ccc(Cl)cc2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid?
The InChIKey is UGDWBEUYKYTKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-16(2,3)14-10-13(8-9-19(14)15(20)21)18-12-6-4-11(17)5-7-12/h4-7,13-14,18H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid?
2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid has a molecular weight of 310.82 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid is sourced from PubChem (CID 67369153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).