7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

C12H19NO4S2 — CID 20502205

IUPAC7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(CC1C(=O)O)SCCS2
InChIInChI=1S/C12H19NO4S2/c1-11(2,3)17-10(16)13-7-12(18-4-5-19-12)6-8(13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyFGXHUCIEAODYQA-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.26
Rot. Bonds1

About 7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 20502205) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID20502205
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(CC1C(=O)O)SCCS2
InChIInChI=1S/C12H19NO4S2/c1-11(2,3)17-10(16)13-7-12(18-4-5-19-12)6-8(13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyFGXHUCIEAODYQA-UHFFFAOYSA-N
XLogP2.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 20502205) is 7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is CC(C)(C)OC(=O)N1CC2(CC1C(=O)O)SCCS2.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is FGXHUCIEAODYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-11(2,3)17-10(16)13-7-12(18-4-5-19-12)6-8(13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 20502205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).