(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid

C13H21NO4S — CID 71215523

IUPAC(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CSC2(CCCC2)[C@H]1C(=O)O
InChIInChI=1S/C13H21NO4S/c1-12(2,3)18-11(17)14-8-19-13(6-4-5-7-13)9(14)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)/t9-/m1/s1
InChIKeyDLYOKAZSJANXEH-SECBINFHSA-N
MW287.38 g/mol
LogP2.69
Rot. Bonds1

About (4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid

(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid (PubChem CID 71215523) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is (4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid
PubChem CID71215523
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CSC2(CCCC2)[C@H]1C(=O)O
InChIInChI=1S/C13H21NO4S/c1-12(2,3)18-11(17)14-8-19-13(6-4-5-7-13)9(14)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)/t9-/m1/s1
InChIKeyDLYOKAZSJANXEH-SECBINFHSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid (CID 71215523) is (4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid is CC(C)(C)OC(=O)N1CSC2(CCCC2)[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid?
The InChIKey is DLYOKAZSJANXEH-SECBINFHSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-12(2,3)18-11(17)14-8-19-13(6-4-5-7-13)9(14)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid?
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid has a molecular weight of 287.38 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid is sourced from PubChem (CID 71215523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).