2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid

C19H30N2O4S — CID 126511361

IUPAC2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid
SMILESCC1(CNc2ccc(S(C)(=O)=O)cc2)CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C19H30N2O4S/c1-18(2,3)16-12-19(4,10-11-21(16)17(22)23)13-20-14-6-8-15(9-7-14)26(5,24)25/h6-9,16,20H,10-13H2,1-5H3,(H,22,23)
InChIKeyDJKULTRFKLVCBU-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.70
Rot. Bonds4

About 2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid

2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid (PubChem CID 126511361) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid
PubChem CID126511361
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid
SMILESCC1(CNc2ccc(S(C)(=O)=O)cc2)CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C19H30N2O4S/c1-18(2,3)16-12-19(4,10-11-21(16)17(22)23)13-20-14-6-8-15(9-7-14)26(5,24)25/h6-9,16,20H,10-13H2,1-5H3,(H,22,23)
InChIKeyDJKULTRFKLVCBU-UHFFFAOYSA-N
XLogP3.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid (CID 126511361) is 2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid is CC1(CNc2ccc(S(C)(=O)=O)cc2)CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid?
The InChIKey is DJKULTRFKLVCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-18(2,3)16-12-19(4,10-11-21(16)17(22)23)13-20-14-6-8-15(9-7-14)26(5,24)25/h6-9,16,20H,10-13H2,1-5H3,(H,22,23).
What are the key properties of 2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid has a molecular weight of 382.53 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-4-[(4-methylsulfonylanilino)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 126511361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).