2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid

C11H21NO3 — CID 62535285

IUPAC2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(C(=O)O)N1CCCCCC1
InChIInChI=1S/C11H21NO3/c1-11(9-15-2,10(13)14)12-7-5-3-4-6-8-12/h3-9H2,1-2H3,(H,13,14)
InChIKeySYGJBCBYJLLYHM-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.35
Rot. Bonds4

About 2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid

2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid (PubChem CID 62535285) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid
PubChem CID62535285
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(C(=O)O)N1CCCCCC1
InChIInChI=1S/C11H21NO3/c1-11(9-15-2,10(13)14)12-7-5-3-4-6-8-12/h3-9H2,1-2H3,(H,13,14)
InChIKeySYGJBCBYJLLYHM-UHFFFAOYSA-N
XLogP1.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2-methyl-2-morpholin-4-ylpropanoic acid
CID 62534902
3-methoxy-2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propanoic acid
CID 82239376
2-(4-ethylpiperazin-1-yl)-3-methoxy-2-methylpropanoic acid
CID 115000899
2-(azepan-1-yl)-2,4-dimethylpentanoic acid
CID 61057943
2-(2,2-dimethylmorpholin-4-yl)-3-methoxy-2-methylpropanoic acid
CID 82239374
2-methyl-2-pyrrolidin-1-ylpropanoic acid
CID 22311931
2-(aziridin-1-yl)-3-hydroxy-2-methylpropanoic acid
CID 150543821
1-methoxy-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 79568260
ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate
CID 62536282
4-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803460
2-(azocan-1-yl)-2-ethylbutanoic acid
CID 82238451
4-methyl-4-piperidin-1-ylhexan-3-one
CID 79069360

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid (CID 62535285) is 2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid is COCC(C)(C(=O)O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid?
The InChIKey is SYGJBCBYJLLYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-11(9-15-2,10(13)14)12-7-5-3-4-6-8-12/h3-9H2,1-2H3,(H,13,14).
What are the key properties of 2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid?
2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 62535285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).