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

C11H21NO3 — CID 107405121

IUPAC3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid
SMILESCC(CN1CCCC(C)(O)CC1)C(=O)O
InChIInChI=1S/C11H21NO3/c1-9(10(13)14)8-12-6-3-4-11(2,15)5-7-12/h9,15H,3-8H2,1-2H3,(H,13,14)
InChIKeyVSSKKRQPQMFZHN-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.94
Rot. Bonds3

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

3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid (PubChem CID 107405121) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid
PubChem CID107405121
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid
SMILESCC(CN1CCCC(C)(O)CC1)C(=O)O
InChIInChI=1S/C11H21NO3/c1-9(10(13)14)8-12-6-3-4-11(2,15)5-7-12/h9,15H,3-8H2,1-2H3,(H,13,14)
InChIKeyVSSKKRQPQMFZHN-UHFFFAOYSA-N
XLogP0.94
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropanamide
CID 81116171
4-methyl-1-(2-methylbutyl)azepan-4-ol
CID 107407764
ethyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropanoate
CID 81097454
4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol
CID 107408973
2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 82323085
4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol
CID 107407664
1-(2-hydroxypropyl)-4-methylpiperidin-4-ol
CID 81103491
5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid
CID 107405145
1-(2,2-diethoxyethyl)-4-methylazepan-4-ol
CID 107405290
4-(4-hydroxy-4-methylazepan-1-yl)butan-2-one
CID 107405316
N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide
CID 122144357

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid (CID 107405121) is 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid is CC(CN1CCCC(C)(O)CC1)C(=O)O.
What is the InChIKey of 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid?
The InChIKey is VSSKKRQPQMFZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-9(10(13)14)8-12-6-3-4-11(2,15)5-7-12/h9,15H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid?
3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid has a molecular weight of 215.29 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 107405121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).