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

C10H17NO4S — CID 2756831

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyCTDIKDIZNAGMFK-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.42
Rot. Bonds1

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

4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid (PubChem CID 2756831) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid
PubChem CID2756831
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyCTDIKDIZNAGMFK-UHFFFAOYSA-N
XLogP1.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid (CID 2756831) is 4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid?
The InChIKey is CTDIKDIZNAGMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 2756831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).