(3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C13H22N2O4S — CID 70157909

IUPAC(3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N[C@H](C(=O)O)CS2
InChIInChI=1S/C13H22N2O4S/c1-12(2,3)19-11(18)15-6-4-13(5-7-15)14-9(8-20-13)10(16)17/h9,14H,4-8H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeyFFZMDEOCUPTAIX-VIFPVBQESA-N
MW302.40 g/mol
LogP1.50
Rot. Bonds1

About (3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 70157909) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is (3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID70157909
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name(3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N[C@H](C(=O)O)CS2
InChIInChI=1S/C13H22N2O4S/c1-12(2,3)19-11(18)15-6-4-13(5-7-15)14-9(8-20-13)10(16)17/h9,14H,4-8H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeyFFZMDEOCUPTAIX-VIFPVBQESA-N
XLogP1.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 70157909) is (3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CC1)N[C@H](C(=O)O)CS2.
What is the InChIKey of (3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is FFZMDEOCUPTAIX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-12(2,3)19-11(18)15-6-4-13(5-7-15)14-9(8-20-13)10(16)17/h9,14H,4-8H2,1-3H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 70157909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).