methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate

C13H15NO3 — CID 138543041

IUPACmethyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC3(COC3)C2)cc1
InChIInChI=1S/C13H15NO3/c1-16-12(15)10-2-4-11(5-3-10)14-6-13(7-14)8-17-9-13/h2-5H,6-9H2,1H3
InChIKeyJPOWOBKVDMQJME-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.31
Rot. Bonds2

About methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate

methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate (PubChem CID 138543041) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate
PubChem CID138543041
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC3(COC3)C2)cc1
InChIInChI=1S/C13H15NO3/c1-16-12(15)10-2-4-11(5-3-10)14-6-13(7-14)8-17-9-13/h2-5H,6-9H2,1H3
InChIKeyJPOWOBKVDMQJME-UHFFFAOYSA-N
XLogP1.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R,2R,3R)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
CID 86721150
N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline
CID 177186212
methyl 6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carboxylate
CID 172806493
methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate
CID 71789547
1-(4-methoxycarbonylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid
CID 177211093
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate
CID 117008733
(4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate
CID 145155722
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate?
The IUPAC name of methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate (CID 138543041) is methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate.
What is the SMILES notation for methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate?
The canonical SMILES for methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate is COC(=O)c1ccc(N2CC3(COC3)C2)cc1.
What is the InChIKey of methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate?
The InChIKey is JPOWOBKVDMQJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-16-12(15)10-2-4-11(5-3-10)14-6-13(7-14)8-17-9-13/h2-5H,6-9H2,1H3.
What are the key properties of methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate?
methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate has a molecular weight of 233.27 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate is sourced from PubChem (CID 138543041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).