(3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C9H16N2O2S — CID 21239724

IUPAC(3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCN1CCC2(CC1)N[C@H](C(=O)O)CS2
InChIInChI=1S/C9H16N2O2S/c1-11-4-2-9(3-5-11)10-7(6-14-9)8(12)13/h7,10H,2-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyOJXUJFHADWDPKI-ZETCQYMHSA-N
MW216.31 g/mol
LogP0.20
Rot. Bonds1

About (3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 21239724) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is (3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID21239724
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name(3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCN1CCC2(CC1)N[C@H](C(=O)O)CS2
InChIInChI=1S/C9H16N2O2S/c1-11-4-2-9(3-5-11)10-7(6-14-9)8(12)13/h7,10H,2-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyOJXUJFHADWDPKI-ZETCQYMHSA-N
XLogP0.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 21239724) is (3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CN1CCC2(CC1)N[C@H](C(=O)O)CS2.
What is the InChIKey of (3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is OJXUJFHADWDPKI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-11-4-2-9(3-5-11)10-7(6-14-9)8(12)13/h7,10H,2-6H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 216.31 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 21239724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).