2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid

C14H27NO3 — CID 114218749

IUPAC2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid
SMILESCCCC(C)(CN1CCCOC(CC)C1)C(=O)O
InChIInChI=1S/C14H27NO3/c1-4-7-14(3,13(16)17)11-15-8-6-9-18-12(5-2)10-15/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyCKFBMNMSLOZTKP-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.38
Rot. Bonds6

About 2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid

2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid (PubChem CID 114218749) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid
PubChem CID114218749
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid
SMILESCCCC(C)(CN1CCCOC(CC)C1)C(=O)O
InChIInChI=1S/C14H27NO3/c1-4-7-14(3,13(16)17)11-15-8-6-9-18-12(5-2)10-15/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyCKFBMNMSLOZTKP-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylamino)-3-(2-ethyl-1,4-oxazepan-4-yl)-2-methylpropanoic acid
CID 114218703
2-methyl-2-(piperidin-1-ylmethyl)pentanoic acid
CID 62270634
2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid
CID 130485509
1-(2-ethyl-1,4-oxazepan-4-yl)-2-methylpropan-2-amine;hydrochloride
CID 120849628
2-[[3-(methoxymethyl)piperidin-1-yl]methyl]-2-methylpentanoic acid
CID 106589084
5-(2-ethylmorpholin-4-yl)-2,2-dimethylpentanoic acid
CID 65254891
1-(2-ethylmorpholin-4-yl)-2-methylpropan-2-ol
CID 60885104
2-methyl-2-[(2-methylmorpholin-4-yl)methyl]butanoic acid
CID 62272293
2-(2-ethyl-1,4-oxazepan-4-yl)ethanamine
CID 130485470
1-[2-(aminomethyl)-1,4-oxazepan-4-yl]-2-methylpropan-2-ol
CID 131115600
[2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]cyclopentyl]methanamine
CID 114218481
2-ethylmorpholine-4-carboxylic acid
CID 121455686

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid?
The IUPAC name of 2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid (CID 114218749) is 2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid?
The canonical SMILES for 2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid is CCCC(C)(CN1CCCOC(CC)C1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid?
The InChIKey is CKFBMNMSLOZTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-7-14(3,13(16)17)11-15-8-6-9-18-12(5-2)10-15/h12H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid?
2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,4-oxazepan-4-yl)methyl]-2-methylpentanoic acid is sourced from PubChem (CID 114218749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).