methyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate

C16H21NO6S — CID 44576614

IUPACmethyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)OCCCO2
InChIInChI=1S/C16H21NO6S/c1-12-4-6-13(7-5-12)24(19,20)17-11-16(22-8-3-9-23-16)10-14(17)15(18)21-2/h4-7,14H,3,8-11H2,1-2H3/t14-/m0/s1
InChIKeyMMLAOCAVJAJQBK-AWEZNQCLSA-N
MW355.41 g/mol
LogP1.06
Rot. Bonds3

About methyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate

methyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 44576614) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is methyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID44576614
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Namemethyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)OCCCO2
InChIInChI=1S/C16H21NO6S/c1-12-4-6-13(7-5-12)24(19,20)17-11-16(22-8-3-9-23-16)10-14(17)15(18)21-2/h4-7,14H,3,8-11H2,1-2H3/t14-/m0/s1
InChIKeyMMLAOCAVJAJQBK-AWEZNQCLSA-N
XLogP1.06
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate (CID 44576614) is methyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate is COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)OCCCO2.
What is the InChIKey of methyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is MMLAOCAVJAJQBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-12-4-6-13(7-5-12)24(19,20)17-11-16(22-8-3-9-23-16)10-14(17)15(18)21-2/h4-7,14H,3,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate?
methyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 44576614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).