methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate

C9H15NO4 — CID 131203873

IUPACmethyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCCC(O)CC1
InChIInChI=1S/C9H15NO4/c1-14-9(13)8(12)10-5-2-3-7(11)4-6-10/h7,11H,2-6H2,1H3
InChIKeyWFITZOQHNYAUQO-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.47
Rot. Bonds

About methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate

methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate (PubChem CID 131203873) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate
PubChem CID131203873
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCCC(O)CC1
InChIInChI=1S/C9H15NO4/c1-14-9(13)8(12)10-5-2-3-7(11)4-6-10/h7,11H,2-6H2,1H3
InChIKeyWFITZOQHNYAUQO-UHFFFAOYSA-N
XLogP-0.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methylazepan-1-yl)-2-oxoacetate
CID 112617256
methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate
CID 75480937
methyl 2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetate
CID 107228466
methyl 2-oxo-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)acetate
CID 112617221
methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate
CID 164659262
methyl 2-(4-methylpiperidin-4-id-1-yl)-2-oxoacetate;yttrium
CID 155636801
(4-hydroxypiperidin-1-yl)-pyrrolidin-1-ylmethanone
CID 112725643
methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate
CID 112683938
methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate
CID 165488865
3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one
CID 166782894
3-amino-1-(4-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
CID 106111138
[(4R)-4-hydroxyazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124757534

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate (CID 131203873) is methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate is COC(=O)C(=O)N1CCCC(O)CC1.
What is the InChIKey of methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate?
The InChIKey is WFITZOQHNYAUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-14-9(13)8(12)10-5-2-3-7(11)4-6-10/h7,11H,2-6H2,1H3.
What are the key properties of methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate?
methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate has a molecular weight of 201.22 g/mol, XLogP of -0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate is sourced from PubChem (CID 131203873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).