(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C16H21NO3 — CID 17250049

IUPAC(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C16H21NO3/c1-12-9-13(2)11-14(10-12)15(18)17-5-3-16(4-6-17)19-7-8-20-16/h9-11H,3-8H2,1-2H3
InChIKeyGQTLITOQIVFITD-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.28
Rot. Bonds1

About (3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 17250049) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID17250049
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C16H21NO3/c1-12-9-13(2)11-14(10-12)15(18)17-5-3-16(4-6-17)19-7-8-20-16/h9-11H,3-8H2,1-2H3
InChIKeyGQTLITOQIVFITD-UHFFFAOYSA-N
XLogP2.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 99631542
(4-amino-3-methylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 78983514
1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123254
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051667
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-3-pyridinyl)methanone
CID 10445416
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-methoxy-4,6-dimethylphenyl)methanone
CID 110764959
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl] acetate
CID 57224433
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(3,4,5-trimethoxyphenyl)methanone
CID 90510481
(3,5-dimethylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113249178
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(1H-pyrrol-3-yl)methanone
CID 110691096
(2-chloro-6,8-dimethylquinolin-3-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 110299051
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(1H-pyrazol-4-yl)methanone
CID 110853513

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of (3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 17250049) is (3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for (3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for (3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is Cc1cc(C)cc(C(=O)N2CCC3(CC2)OCCO3)c1.
What is the InChIKey of (3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is GQTLITOQIVFITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-9-13(2)11-14(10-12)15(18)17-5-3-16(4-6-17)19-7-8-20-16/h9-11H,3-8H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 275.35 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 17250049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).