3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid

C11H19NO4S — CID 91045523

IUPAC3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCSCC1(C)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-10(2,3)16-9(15)12-5-6-17-7-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)
InChIKeyIZSUJIXRZBCNFD-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.81
Rot. Bonds1

About 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid

3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid (PubChem CID 91045523) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid
PubChem CID91045523
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCSCC1(C)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-10(2,3)16-9(15)12-5-6-17-7-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)
InChIKeyIZSUJIXRZBCNFD-UHFFFAOYSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid (CID 91045523) is 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCSCC1(C)C(=O)O.
What is the InChIKey of 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid?
The InChIKey is IZSUJIXRZBCNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-10(2,3)16-9(15)12-5-6-17-7-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14).
What are the key properties of 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid?
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid has a molecular weight of 261.34 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 91045523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).