methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate

C12H23NO3 — CID 107405180

IUPACmethyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate
SMILESCOC(=O)CC(C)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H23NO3/c1-10(9-11(14)16-3)13-7-4-5-12(2,15)6-8-13/h10,15H,4-9H2,1-3H3
InChIKeyVZSQHAIANXFWNS-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.17
Rot. Bonds3

About methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate

methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate (PubChem CID 107405180) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate
PubChem CID107405180
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate
SMILESCOC(=O)CC(C)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H23NO3/c1-10(9-11(14)16-3)13-7-4-5-12(2,15)6-8-13/h10,15H,4-9H2,1-3H3
InChIKeyVZSQHAIANXFWNS-UHFFFAOYSA-N
XLogP1.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-hydroxy-3-methylpyrrolidin-1-yl)butanoate
CID 103356687
methyl (3R)-3-pyrrolidin-1-ylbutanoate
CID 93106309
methyl (3S)-3-piperidin-1-ylbutanoate
CID 93106362
methyl 3-(4-ethyl-4-methylpiperidin-1-yl)butanoate
CID 63158675
1-(1-methoxypropan-2-yl)-4-methylazepan-4-ol
CID 107408062
4-methyl-1-pentan-2-ylazepan-4-ol
CID 107886062
2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid
CID 107405187
3-(3-hydroxy-3-methylpyrrolidin-1-yl)butanoic acid
CID 103356700
methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
CID 62993471
1-(4-hydroxy-4-methylazepan-1-yl)-2-methoxypropan-1-one
CID 107406143
ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate
CID 107405138
methyl 3-(3-methoxypiperidin-1-yl)butanoate
CID 102959580

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate?
The IUPAC name of methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate (CID 107405180) is methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate.
What is the SMILES notation for methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate?
The canonical SMILES for methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate is COC(=O)CC(C)N1CCCC(C)(O)CC1.
What is the InChIKey of methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate?
The InChIKey is VZSQHAIANXFWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(9-11(14)16-3)13-7-4-5-12(2,15)6-8-13/h10,15H,4-9H2,1-3H3.
What are the key properties of methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate?
methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate has a molecular weight of 229.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate is sourced from PubChem (CID 107405180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).