7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid

C12H19NO4S — CID 21042828

IUPAC7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CSC2(CCC2)C1C(=O)O
InChIInChI=1S/C12H19NO4S/c1-11(2,3)17-10(16)13-7-18-12(5-4-6-12)8(13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyYMAKSKBFPYYMSC-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.30
Rot. Bonds1

About 7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid

7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid (PubChem CID 21042828) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid
PubChem CID21042828
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CSC2(CCC2)C1C(=O)O
InChIInChI=1S/C12H19NO4S/c1-11(2,3)17-10(16)13-7-18-12(5-4-6-12)8(13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyYMAKSKBFPYYMSC-UHFFFAOYSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(4R)-2-(5-ethoxy-5-oxopentyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 70953249
(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid
CID 71209548
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid
CID 71215523
(2R)-2-amino-2-(1-sulfanylcyclobutyl)acetic acid;(8R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid
CID 157336606
4-[(5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-5-yl]butanoic acid
CID 172852131
(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.4]nonane-4-carboxylic acid
CID 9814457
(7S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-thia-6-azaspiro[2.4]heptane-7-carboxylic acid
CID 9834957
(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.6]undecane-4-carboxylic acid
CID 9879920
(8S)-7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid
CID 9921629
(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.8]tridecane-4-carboxylic acid
CID 9924191
(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.5]decane-4-carboxylic acid
CID 9944194
(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-3-azaspiro[4.7]dodecane-4-carboxylic acid
CID 9945377

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid (CID 21042828) is 7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid is CC(C)(C)OC(=O)N1CSC2(CCC2)C1C(=O)O.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid?
The InChIKey is YMAKSKBFPYYMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-11(2,3)17-10(16)13-7-18-12(5-4-6-12)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]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid?
7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxycarbonyl]-5-thia-7-azaspiro[3.4]octane-8-carboxylic acid is sourced from PubChem (CID 21042828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).