methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate

C15H27NO3 — CID 75483232

IUPACmethyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)N1CCCCCC1C
InChIInChI=1S/C15H27NO3/c1-12-8-6-5-7-9-16(12)13(17)10-15(2,3)11-14(18)19-4/h12H,5-11H2,1-4H3
InChIKeySFOFLIQEFFIKGL-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.76
Rot. Bonds4

About methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate

methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate (PubChem CID 75483232) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate
PubChem CID75483232
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Namemethyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)N1CCCCCC1C
InChIInChI=1S/C15H27NO3/c1-12-8-6-5-7-9-16(12)13(17)10-15(2,3)11-14(18)19-4/h12H,5-11H2,1-4H3
InChIKeySFOFLIQEFFIKGL-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 97317052
1,5-bis[(2R)-2-methylpiperidin-1-yl]pentane-1,5-dione
CID 40599340
2-(tert-butylamino)-1-(2-methylpiperidin-1-yl)ethanone
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methyl 3-[methyl-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]amino]propanoate
CID 62011671
methyl 2-[[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-propan-2-ylamino]acetate
CID 62026079
2-chloro-1-(2-methylazepan-1-yl)ethanone
CID 21490096
2-(methylamino)-1-(2-methylpiperidin-1-yl)ethanone
CID 24702742
3-amino-1-(2-methylpiperidin-1-yl)propan-1-one
CID 16796103
2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863
1-(2-methylpiperidin-1-yl)-2-sulfanylethanone
CID 60650037
2-hydroxy-2-methyl-1-(2-methylpiperidin-1-yl)propan-1-one
CID 103429254

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate?
The IUPAC name of methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate (CID 75483232) is methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate.
What is the SMILES notation for methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate?
The canonical SMILES for methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate is COC(=O)CC(C)(C)CC(=O)N1CCCCCC1C.
What is the InChIKey of methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate?
The InChIKey is SFOFLIQEFFIKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-12-8-6-5-7-9-16(12)13(17)10-15(2,3)11-14(18)19-4/h12H,5-11H2,1-4H3.
What are the key properties of methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate?
methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate has a molecular weight of 269.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate is sourced from PubChem (CID 75483232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).