4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid

C12H21NO6S — CID 69187514

IUPAC4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid
SMILESCCOC(=O)C1(S(=O)(=O)C(C)C)CCN(C(=O)O)CC1
InChIInChI=1S/C12H21NO6S/c1-4-19-10(14)12(20(17,18)9(2)3)5-7-13(8-6-12)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyZVPPNCWTAGVVJH-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.89
Rot. Bonds4

About 4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid

4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid (PubChem CID 69187514) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid
PubChem CID69187514
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid
SMILESCCOC(=O)C1(S(=O)(=O)C(C)C)CCN(C(=O)O)CC1
InChIInChI=1S/C12H21NO6S/c1-4-19-10(14)12(20(17,18)9(2)3)5-7-13(8-6-12)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyZVPPNCWTAGVVJH-UHFFFAOYSA-N
XLogP0.89
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid (CID 69187514) is 4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid is CCOC(=O)C1(S(=O)(=O)C(C)C)CCN(C(=O)O)CC1.
What is the InChIKey of 4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid?
The InChIKey is ZVPPNCWTAGVVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-4-19-10(14)12(20(17,18)9(2)3)5-7-13(8-6-12)11(15)16/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid?
4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-4-propan-2-ylsulfonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 69187514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).