2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid

C11H21NO4 — CID 107405187

IUPAC2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)N1CCCC(C)(O)CC1
InChIInChI=1S/C11H21NO4/c1-11(15)4-3-6-12(7-5-11)9(8-16-2)10(13)14/h9,15H,3-8H2,1-2H3,(H,13,14)
InChIKeyOXVQCVXTVPOQPH-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.32
Rot. Bonds4

About 2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid

2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid (PubChem CID 107405187) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid
PubChem CID107405187
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)N1CCCC(C)(O)CC1
InChIInChI=1S/C11H21NO4/c1-11(15)4-3-6-12(7-5-11)9(8-16-2)10(13)14/h9,15H,3-8H2,1-2H3,(H,13,14)
InChIKeyOXVQCVXTVPOQPH-UHFFFAOYSA-N
XLogP0.32
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,3-dimethylpiperidin-1-yl)-3-methoxypropanoic acid
CID 103224775
2-(8-azaspiro[4.5]decan-8-yl)-3-methoxypropanoic acid
CID 103224740
1-(1-methoxypropan-2-yl)-4-methylazepan-4-ol
CID 107408062
3-methoxy-2-(3-methoxy-3-methylpiperidin-1-yl)propanoic acid
CID 107393476
ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate
CID 107405138
2-(5-azaspiro[2.3]hexan-5-yl)-3-methoxypropanoic acid
CID 81082367
2-(4-cyclopropylpiperazin-1-yl)-3-methoxypropanoic acid
CID 103224616
2-(2-azaspiro[3.6]decan-2-yl)-3-methoxypropanoic acid
CID 81082086
methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate
CID 107405180
2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid
CID 103224888
3-methoxy-2-(1-oxo-1,4-thiazinan-4-yl)propanoic acid
CID 103224633
3-methoxy-2-(4-methoxypiperidin-1-yl)propanoic acid
CID 103224529

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid?
The IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid (CID 107405187) is 2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid?
The canonical SMILES for 2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid is COCC(C(=O)O)N1CCCC(C)(O)CC1.
What is the InChIKey of 2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid?
The InChIKey is OXVQCVXTVPOQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(15)4-3-6-12(7-5-11)9(8-16-2)10(13)14/h9,15H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid?
2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid has a molecular weight of 231.29 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid is sourced from PubChem (CID 107405187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).