(1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid

C12H21NO4S — CID 134846460

IUPAC(1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid
SMILESCC(=O)NC(C)(C)[C@H]1C=C[C@](C)(S(=O)(=O)O)CC1
InChIInChI=1S/C12H21NO4S/c1-9(14)13-11(2,3)10-5-7-12(4,8-6-10)18(15,16)17/h5,7,10H,6,8H2,1-4H3,(H,13,14)(H,15,16,17)/t10-,12-/m0/s1
InChIKeyWJGFIZIGKZRQQO-JQWIXIFHSA-N
MW275.37 g/mol
LogP1.51
Rot. Bonds3

About (1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid

(1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid (PubChem CID 134846460) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is (1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name(1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid
PubChem CID134846460
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name(1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid
SMILESCC(=O)NC(C)(C)[C@H]1C=C[C@](C)(S(=O)(=O)O)CC1
InChIInChI=1S/C12H21NO4S/c1-9(14)13-11(2,3)10-5-7-12(4,8-6-10)18(15,16)17/h5,7,10H,6,8H2,1-4H3,(H,13,14)(H,15,16,17)/t10-,12-/m0/s1
InChIKeyWJGFIZIGKZRQQO-JQWIXIFHSA-N
XLogP1.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid?
The IUPAC name of (1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid (CID 134846460) is (1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid.
What is the SMILES notation for (1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid?
The canonical SMILES for (1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid is CC(=O)NC(C)(C)[C@H]1C=C[C@](C)(S(=O)(=O)O)CC1.
What is the InChIKey of (1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid?
The InChIKey is WJGFIZIGKZRQQO-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-9(14)13-11(2,3)10-5-7-12(4,8-6-10)18(15,16)17/h5,7,10H,6,8H2,1-4H3,(H,13,14)(H,15,16,17)/t10-,12-/m0/s1.
What are the key properties of (1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid?
(1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid has a molecular weight of 275.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-(2-acetamidopropan-2-yl)-1-methylcyclohex-2-ene-1-sulfonic acid is sourced from PubChem (CID 134846460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).