ethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate

C15H27NO3S — CID 53495604

IUPACethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate
SMILESCCOC(=O)[C@H]1N([S@@](=O)C(C)(C)C)C12CCCCCC2
InChIInChI=1S/C15H27NO3S/c1-5-19-13(17)12-15(10-8-6-7-9-11-15)16(12)20(18)14(2,3)4/h12H,5-11H2,1-4H3/t12-,16?,20+/m1/s1
InChIKeyABQDPXSKPPFTKH-BSNVRXNXSA-N
MW301.45 g/mol
LogP2.79
Rot. Bonds3

About ethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate

ethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate (PubChem CID 53495604) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is ethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate
PubChem CID53495604
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Nameethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate
SMILESCCOC(=O)[C@H]1N([S@@](=O)C(C)(C)C)C12CCCCCC2
InChIInChI=1S/C15H27NO3S/c1-5-19-13(17)12-15(10-8-6-7-9-11-15)16(12)20(18)14(2,3)4/h12H,5-11H2,1-4H3/t12-,16?,20+/m1/s1
InChIKeyABQDPXSKPPFTKH-BSNVRXNXSA-N
XLogP2.79
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-O-tert-butyl 4-O-ethyl 5-azaspiro[2.4]heptane-4,5-dicarboxylate
CID 118332036
ethyl (2S)-1-tert-butylsulfinyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 102282046
ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
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ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate
CID 908432
CID 123554465
CID 123554465
ethyl (2S)-1-tert-butylsulfinyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 101442910
ethyl 3-cyclohexylsulfinylpropanoate
CID 11436210
ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate
CID 53495328
ethyl (3R)-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylate
CID 81345163
ethyl (3S)-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylate
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ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate
CID 53495470

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate (CID 53495604) is ethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate is CCOC(=O)[C@H]1N([S@@](=O)C(C)(C)C)C12CCCCCC2.
What is the InChIKey of ethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate?
The InChIKey is ABQDPXSKPPFTKH-BSNVRXNXSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-5-19-13(17)12-15(10-8-6-7-9-11-15)16(12)20(18)14(2,3)4/h12H,5-11H2,1-4H3/t12-,16?,20+/m1/s1.
What are the key properties of ethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate?
ethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate has a molecular weight of 301.45 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(S)-tert-butylsulfinyl]-1-azaspiro[2.6]nonane-2-carboxylate is sourced from PubChem (CID 53495604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).