[2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone

C15H27NO3 — CID 116636465

IUPAC[2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
SMILESCC1OC(C)C(C(=O)N2CCCCCC2CO)C1C
InChIInChI=1S/C15H27NO3/c1-10-11(2)19-12(3)14(10)15(18)16-8-6-4-5-7-13(16)9-17/h10-14,17H,4-9H2,1-3H3
InChIKeyNICJLPDOBGFHQB-UHFFFAOYSA-N
MW269.38 g/mol
LogP1.81
Rot. Bonds2

About [2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone

[2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone (PubChem CID 116636465) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is [2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
PubChem CID116636465
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name[2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
SMILESCC1OC(C)C(C(=O)N2CCCCCC2CO)C1C
InChIInChI=1S/C15H27NO3/c1-10-11(2)19-12(3)14(10)15(18)16-8-6-4-5-7-13(16)9-17/h10-14,17H,4-9H2,1-3H3
InChIKeyNICJLPDOBGFHQB-UHFFFAOYSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,4,5-trimethyloxolane-3-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79541106
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
1-(2,4,5-trimethyloxolane-3-carbonyl)piperidine-2-carbonitrile
CID 65156614
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116634329
[2-(hydroxymethyl)piperidin-1-yl]-(4-methylpyrrolidin-3-yl)methanone
CID 63715085
[2-(hydroxymethyl)azepan-1-yl]-(5-methylpiperidin-3-yl)methanone
CID 116634917
[2-(hydroxymethyl)piperidin-1-yl]-(2-methylpiperidin-4-yl)methanone
CID 106738823
[2-(hydroxymethyl)azepan-1-yl]-(3-methylpiperidin-4-yl)methanone
CID 114278715
4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116635794
azepan-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634620
(2,2-dimethylcyclopropyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103915216

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone?
The IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone (CID 116636465) is [2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone?
The canonical SMILES for [2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone is CC1OC(C)C(C(=O)N2CCCCCC2CO)C1C.
What is the InChIKey of [2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone?
The InChIKey is NICJLPDOBGFHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-10-11(2)19-12(3)14(10)15(18)16-8-6-4-5-7-13(16)9-17/h10-14,17H,4-9H2,1-3H3.
What are the key properties of [2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone?
[2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone has a molecular weight of 269.38 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)azepan-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone is sourced from PubChem (CID 116636465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).