ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate

C22H25NO5S — CID 134927472

IUPACethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate
SMILESCCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)C12CC2
InChIInChI=1S/C22H25NO5S/c1-3-27-20(24)19-22(13-14-22)21(28-15-17-7-5-4-6-8-17)23(19)29(25,26)18-11-9-16(2)10-12-18/h4-12,19,21H,3,13-15H2,1-2H3/t19-,21-/m0/s1
InChIKeySIPPIKIBACQKPL-FPOVZHCZSA-N
MW415.51 g/mol
LogP3.25
Rot. Bonds7

About ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate

ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate (PubChem CID 134927472) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate
PubChem CID134927472
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Nameethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate
SMILESCCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)C12CC2
InChIInChI=1S/C22H25NO5S/c1-3-27-20(24)19-22(13-14-22)21(28-15-17-7-5-4-6-8-17)23(19)29(25,26)18-11-9-16(2)10-12-18/h4-12,19,21H,3,13-15H2,1-2H3/t19-,21-/m0/s1
InChIKeySIPPIKIBACQKPL-FPOVZHCZSA-N
XLogP3.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate?
The IUPAC name of ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate (CID 134927472) is ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate.
What is the SMILES notation for ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate?
The canonical SMILES for ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate is CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)C12CC2.
What is the InChIKey of ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate?
The InChIKey is SIPPIKIBACQKPL-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-3-27-20(24)19-22(13-14-22)21(28-15-17-7-5-4-6-8-17)23(19)29(25,26)18-11-9-16(2)10-12-18/h4-12,19,21H,3,13-15H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate?
ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,6S)-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-azaspiro[2.3]hexane-4-carboxylate is sourced from PubChem (CID 134927472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).