4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid

C21H30N2O5S — CID 69269967

IUPAC4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESC=CCN(C(=O)C1CCN(C(=O)O)C(C(C)(C)C)C1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H30N2O5S/c1-5-12-23(29(27,28)15-16-9-7-6-8-10-16)19(24)17-11-13-22(20(25)26)18(14-17)21(2,3)4/h5-10,17-18H,1,11-15H2,2-4H3,(H,25,26)
InChIKeyAAEHSKHUAOEKKV-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.34
Rot. Bonds6

About 4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid

4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 69269967) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID69269967
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESC=CCN(C(=O)C1CCN(C(=O)O)C(C(C)(C)C)C1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H30N2O5S/c1-5-12-23(29(27,28)15-16-9-7-6-8-10-16)19(24)17-11-13-22(20(25)26)18(14-17)21(2,3)4/h5-10,17-18H,1,11-15H2,2-4H3,(H,25,26)
InChIKeyAAEHSKHUAOEKKV-UHFFFAOYSA-N
XLogP3.34
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid (CID 69269967) is 4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid is C=CCN(C(=O)C1CCN(C(=O)O)C(C(C)(C)C)C1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is AAEHSKHUAOEKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-5-12-23(29(27,28)15-16-9-7-6-8-10-16)19(24)17-11-13-22(20(25)26)18(14-17)21(2,3)4/h5-10,17-18H,1,11-15H2,2-4H3,(H,25,26).
What are the key properties of 4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid?
4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 422.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzylsulfonyl(prop-2-enyl)carbamoyl]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 69269967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).