3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid

C15H27NO5S — CID 70029408

IUPAC3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid
SMILESCC(C)C(C(=O)OC(C)(C)C)C(N1CCC(=O)CC1)S(=O)O
InChIInChI=1S/C15H27NO5S/c1-10(2)12(14(18)21-15(3,4)5)13(22(19)20)16-8-6-11(17)7-9-16/h10,12-13H,6-9H2,1-5H3,(H,19,20)
InChIKeyKJAJFFLAFJITMC-UHFFFAOYSA-N
MW333.45 g/mol
LogP1.81
Rot. Bonds5

About 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid

3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid (PubChem CID 70029408) has the molecular formula C15H27NO5S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid
PubChem CID70029408
Molecular FormulaC15H27NO5S
Molecular Weight333.45 g/mol
Exact Mass333.16
IUPAC Name3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid
SMILESCC(C)C(C(=O)OC(C)(C)C)C(N1CCC(=O)CC1)S(=O)O
InChIInChI=1S/C15H27NO5S/c1-10(2)12(14(18)21-15(3,4)5)13(22(19)20)16-8-6-11(17)7-9-16/h10,12-13H,6-9H2,1-5H3,(H,19,20)
InChIKeyKJAJFFLAFJITMC-UHFFFAOYSA-N
XLogP1.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid?
The IUPAC name of 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid (CID 70029408) is 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid.
What is the SMILES notation for 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid?
The canonical SMILES for 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid is CC(C)C(C(=O)OC(C)(C)C)C(N1CCC(=O)CC1)S(=O)O.
What is the InChIKey of 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid?
The InChIKey is KJAJFFLAFJITMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5S/c1-10(2)12(14(18)21-15(3,4)5)13(22(19)20)16-8-6-11(17)7-9-16/h10,12-13H,6-9H2,1-5H3,(H,19,20).
What are the key properties of 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid?
3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid has a molecular weight of 333.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-oxopiperidin-1-yl)butane-1-sulfinic acid is sourced from PubChem (CID 70029408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).