3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride

C10H20ClNO4S — CID 87704504

IUPAC3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride
SMILESCC(C(C)(C)N(C)C(=O)C1CC1)S(=O)(=O)O.Cl
InChIInChI=1S/C10H19NO4S.ClH/c1-7(16(13,14)15)10(2,3)11(4)9(12)8-5-6-8;/h7-8H,5-6H2,1-4H3,(H,13,14,15);1H
InChIKeyLIPMOUKVYHWGGJ-UHFFFAOYSA-N
MW285.79 g/mol
LogP1.33
Rot. Bonds4

About 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride

3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride (PubChem CID 87704504) has the molecular formula C10H20ClNO4S and a molecular weight of 285.79 g/mol. Its IUPAC name is 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride
PubChem CID87704504
Molecular FormulaC10H20ClNO4S
Molecular Weight285.79 g/mol
Exact Mass285.08
IUPAC Name3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride
SMILESCC(C(C)(C)N(C)C(=O)C1CC1)S(=O)(=O)O.Cl
InChIInChI=1S/C10H19NO4S.ClH/c1-7(16(13,14)15)10(2,3)11(4)9(12)8-5-6-8;/h7-8H,5-6H2,1-4H3,(H,13,14,15);1H
InChIKeyLIPMOUKVYHWGGJ-UHFFFAOYSA-N
XLogP1.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride?
The IUPAC name of 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride (CID 87704504) is 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride.
What is the SMILES notation for 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride?
The canonical SMILES for 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride is CC(C(C)(C)N(C)C(=O)C1CC1)S(=O)(=O)O.Cl.
What is the InChIKey of 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride?
The InChIKey is LIPMOUKVYHWGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S.ClH/c1-7(16(13,14)15)10(2,3)11(4)9(12)8-5-6-8;/h7-8H,5-6H2,1-4H3,(H,13,14,15);1H.
What are the key properties of 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride?
3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride has a molecular weight of 285.79 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid;hydrochloride is sourced from PubChem (CID 87704504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).