methyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate

C16H21NO4 — CID 101192505

IUPACmethyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate
SMILESCOC(=O)[C@@H]1CC2(C[C@@H](c3ccccc3)N1)OCCCO2
InChIInChI=1S/C16H21NO4/c1-19-15(18)14-11-16(20-8-5-9-21-16)10-13(17-14)12-6-3-2-4-7-12/h2-4,6-7,13-14,17H,5,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyYQYYTPICLOWDMU-KBPBESRZSA-N
MW291.35 g/mol
LogP1.79
Rot. Bonds2

About methyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate

methyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate (PubChem CID 101192505) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate.

Molecular Properties

Compound Namemethyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate
PubChem CID101192505
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate
SMILESCOC(=O)[C@@H]1CC2(C[C@@H](c3ccccc3)N1)OCCCO2
InChIInChI=1S/C16H21NO4/c1-19-15(18)14-11-16(20-8-5-9-21-16)10-13(17-14)12-6-3-2-4-7-12/h2-4,6-7,13-14,17H,5,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyYQYYTPICLOWDMU-KBPBESRZSA-N
XLogP1.79
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-phenylpyrrolidine-2-carboxylate
CID 67257959
methyl (8R)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
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(3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid
CID 87243858
methyl 4-phenylimidazolidine-2-carboxylate
CID 121274928
methyl (2'R,3R,5'R)-2-oxo-5'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 162648038
methyl 2-phenyl-1,3-thiazolidine-4-carboxylate
CID 14790914
methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate
CID 102519097
2-O-benzyl 3-O-methyl (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarboxylate
CID 58313061
(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 54511745
methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate
CID 14102971
methyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 92978343
methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 137392124

Frequently Asked Questions

What is the IUPAC name of methyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate?
The IUPAC name of methyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate (CID 101192505) is methyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate.
What is the SMILES notation for methyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate?
The canonical SMILES for methyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate is COC(=O)[C@@H]1CC2(C[C@@H](c3ccccc3)N1)OCCCO2.
What is the InChIKey of methyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate?
The InChIKey is YQYYTPICLOWDMU-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-15(18)14-11-16(20-8-5-9-21-16)10-13(17-14)12-6-3-2-4-7-12/h2-4,6-7,13-14,17H,5,8-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of methyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate?
methyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,10S)-8-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-10-carboxylate is sourced from PubChem (CID 101192505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).