ethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate

C12H19NO4S-2 — CID 91088158

IUPACethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate
SMILES[CH2-]COC(=O)C1CC2(CCN(S([CH2-])(=O)=O)CC2)C1
InChIInChI=1S/C12H19NO4S/c1-3-17-11(14)10-8-12(9-10)4-6-13(7-5-12)18(2,15)16/h10H,1-9H2/q-2
InChIKeyKFHWKITXMRFELI-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.98
Rot. Bonds3

About ethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate

ethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 91088158) has the molecular formula C12H19NO4S-2 and a molecular weight of 273.35 g/mol. Its IUPAC name is ethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate
PubChem CID91088158
Molecular FormulaC12H19NO4S-2
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Nameethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate
SMILES[CH2-]COC(=O)C1CC2(CCN(S([CH2-])(=O)=O)CC2)C1
InChIInChI=1S/C12H19NO4S/c1-3-17-11(14)10-8-12(9-10)4-6-13(7-5-12)18(2,15)16/h10H,1-9H2/q-2
InChIKeyKFHWKITXMRFELI-UHFFFAOYSA-N
XLogP0.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of ethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate (CID 91088158) is ethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for ethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for ethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate is [CH2-]COC(=O)C1CC2(CCN(S([CH2-])(=O)=O)CC2)C1.
What is the InChIKey of ethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is KFHWKITXMRFELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-3-17-11(14)10-8-12(9-10)4-6-13(7-5-12)18(2,15)16/h10H,1-9H2/q-2.
What are the key properties of ethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate?
ethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 273.35 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methanidylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 91088158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).