methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate

C17H21NO5 — CID 71789547

IUPACmethyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC3(COC(C)(C)OC3)C2)cc1
InChIInChI=1S/C17H21NO5/c1-16(2)22-10-17(11-23-16)8-18(9-17)14(19)12-4-6-13(7-5-12)15(20)21-3/h4-7H,8-11H2,1-3H3
InChIKeyQMKWOHKOEVFICT-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.70
Rot. Bonds2

About methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate

methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate (PubChem CID 71789547) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate
PubChem CID71789547
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC3(COC(C)(C)OC3)C2)cc1
InChIInChI=1S/C17H21NO5/c1-16(2)22-10-17(11-23-16)8-18(9-17)14(19)12-4-6-13(7-5-12)15(20)21-3/h4-7H,8-11H2,1-3H3
InChIKeyQMKWOHKOEVFICT-UHFFFAOYSA-N
XLogP1.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate with MolForge

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Related Compounds

(4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 71789560
[4-(dimethylamino)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 90537444
(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 71789520
6-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)-2-methylpyridazin-3-one
CID 71789538
methyl 4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzoate
CID 138543041
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate
CID 91755368
2-(4-chlorophenoxy)-1-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-2-methylpropan-1-one
CID 71789575
1-[2-(4-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 121451774
methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate
CID 122384679
N-ethyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carboxamide
CID 90537486
methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate
CID 69176328

Frequently Asked Questions

What is the IUPAC name of methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate?
The IUPAC name of methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate (CID 71789547) is methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate?
The canonical SMILES for methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2CC3(COC(C)(C)OC3)C2)cc1.
What is the InChIKey of methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate?
The InChIKey is QMKWOHKOEVFICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-16(2)22-10-17(11-23-16)8-18(9-17)14(19)12-4-6-13(7-5-12)15(20)21-3/h4-7H,8-11H2,1-3H3.
What are the key properties of methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate?
methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate has a molecular weight of 319.36 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate is sourced from PubChem (CID 71789547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).