2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid

C13H26N2O3 — CID 62972427

IUPAC2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid
SMILESCNC(C)(CCCCN1CCCOCC1)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-13(14-2,12(16)17)6-3-4-7-15-8-5-10-18-11-9-15/h14H,3-11H2,1-2H3,(H,16,17)
InChIKeyJIMSGNFPWYOORH-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.94
Rot. Bonds7

About 2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid

2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid (PubChem CID 62972427) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid
PubChem CID62972427
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid
SMILESCNC(C)(CCCCN1CCCOCC1)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-13(14-2,12(16)17)6-3-4-7-15-8-5-10-18-11-9-15/h14H,3-11H2,1-2H3,(H,16,17)
InChIKeyJIMSGNFPWYOORH-UHFFFAOYSA-N
XLogP0.94
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(1,4-oxazepan-4-yl)-2-(propylamino)pentanoic acid
CID 62973505
6-(4,4-dimethylazepan-1-yl)-2-methyl-2-(methylamino)hexanoic acid
CID 65281759
2,2-dimethyl-6-morpholin-4-ylhexanoic acid
CID 106713869
5-(4,4-dimethylazepan-1-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 65281849
ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate
CID 62974767
methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate
CID 62973331
2,2-dimethyl-5-morpholin-4-ylpentanoic acid
CID 65254938
2-methyl-2-(3-morpholin-4-ylpropylamino)butanoic acid
CID 114994322
2-methyl-2-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pentanoic acid
CID 66371956
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-2-(methylamino)pentanoic acid
CID 104960237
5-(3-methoxypiperidin-1-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 102966510
6-(1,4-oxazepan-4-yl)hexan-3-one
CID 106801426

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid (CID 62972427) is 2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid is CNC(C)(CCCCN1CCCOCC1)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid?
The InChIKey is JIMSGNFPWYOORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-13(14-2,12(16)17)6-3-4-7-15-8-5-10-18-11-9-15/h14H,3-11H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid?
2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-6-(1,4-oxazepan-4-yl)hexanoic acid is sourced from PubChem (CID 62972427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).