(8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid

C12H19NO6S — CID 95757515

IUPAC(8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(C1)[C@H](C(=O)O)CCS2(=O)=O
InChIInChI=1S/C12H19NO6S/c1-11(2,3)19-10(16)13-6-12(7-13)8(9(14)15)4-5-20(12,17)18/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyDCZLIUMJKVXWOR-QMMMGPOBSA-N
MW305.35 g/mol
LogP0.50
Rot. Bonds1

About (8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid

(8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid (PubChem CID 95757515) has the molecular formula C12H19NO6S and a molecular weight of 305.35 g/mol. Its IUPAC name is (8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
PubChem CID95757515
Molecular FormulaC12H19NO6S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name(8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(C1)[C@H](C(=O)O)CCS2(=O)=O
InChIInChI=1S/C12H19NO6S/c1-11(2,3)19-10(16)13-6-12(7-13)8(9(14)15)4-5-20(12,17)18/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyDCZLIUMJKVXWOR-QMMMGPOBSA-N
XLogP0.50
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid?
The IUPAC name of (8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid (CID 95757515) is (8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid.
What is the SMILES notation for (8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid?
The canonical SMILES for (8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid is CC(C)(C)OC(=O)N1CC2(C1)[C@H](C(=O)O)CCS2(=O)=O.
What is the InChIKey of (8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid?
The InChIKey is DCZLIUMJKVXWOR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19NO6S/c1-11(2,3)19-10(16)13-6-12(7-13)8(9(14)15)4-5-20(12,17)18/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid?
(8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid is sourced from PubChem (CID 95757515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).