ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate

C10H17NO2S — CID 13463543

IUPACethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSC2(CCCC2)N1
InChIInChI=1S/C10H17NO2S/c1-2-13-9(12)8-7-14-10(11-8)5-3-4-6-10/h8,11H,2-7H2,1H3/t8-/m0/s1
InChIKeyBNMKUVCENFVEAV-QMMMGPOBSA-N
MW215.32 g/mol
LogP1.52
Rot. Bonds2

About ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate

ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate (PubChem CID 13463543) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate
PubChem CID13463543
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Nameethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSC2(CCCC2)N1
InChIInChI=1S/C10H17NO2S/c1-2-13-9(12)8-7-14-10(11-8)5-3-4-6-10/h8,11H,2-7H2,1H3/t8-/m0/s1
InChIKeyBNMKUVCENFVEAV-QMMMGPOBSA-N
XLogP1.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate?
The IUPAC name of ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate (CID 13463543) is ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate is CCOC(=O)[C@@H]1CSC2(CCCC2)N1.
What is the InChIKey of ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate?
The InChIKey is BNMKUVCENFVEAV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-2-13-9(12)8-7-14-10(11-8)5-3-4-6-10/h8,11H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate?
ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate has a molecular weight of 215.32 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-thia-4-azaspiro[4.4]nonane-3-carboxylate is sourced from PubChem (CID 13463543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).