3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid

C9H15NO5 — CID 117010254

IUPAC3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCOCCCN1CC(C(=O)O)COC1=O
InChIInChI=1S/C9H15NO5/c1-14-4-2-3-10-5-7(8(11)12)6-15-9(10)13/h7H,2-6H2,1H3,(H,11,12)
InChIKeyDBSGCBPSNBMEOY-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.18
Rot. Bonds5

About 3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid

3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (PubChem CID 117010254) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
PubChem CID117010254
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCOCCCN1CC(C(=O)O)COC1=O
InChIInChI=1S/C9H15NO5/c1-14-4-2-3-10-5-7(8(11)12)6-15-9(10)13/h7H,2-6H2,1H3,(H,11,12)
InChIKeyDBSGCBPSNBMEOY-UHFFFAOYSA-N
XLogP0.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3-(morpholin-4-yl)-3-oxopropanoic acid
CID 20044187
Methyl 3-{[(tert-butoxy)carbonyl](methyl)amino}-2-(hydroxymethyl)propanoate
CID 14106349
2-Oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid
CID 83850099
2-Oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid
CID 83851059
2-[3-[(2-Methylpropan-2-yl)oxycarbonyl]-1,3-oxazinan-2-yl]acetic acid
CID 15485137
3-(2-Oxo-1,3-oxazinan-3-yl)propanoic acid
CID 61349431
2-[[Ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxypropanoic acid
CID 121346626
3-[Ethoxycarbonyl(2-methylpropyl)amino]propanoic acid
CID 134521229
2,2-Dimethyl-3-(piperidine-1-carbonyloxy)propanoic acid
CID 141186077
3-[(2-Methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid
CID 153353813
3-[4-(2-Methylpropoxycarbonyl)piperazin-1-yl]propanoic acid
CID 43522246
3-[4-(Ethoxycarbonyl)piperazin-1-YL]-2-methylpropanoic acid
CID 52984107

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (CID 117010254) is 3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid is COCCCN1CC(C(=O)O)COC1=O.
What is the InChIKey of 3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The InChIKey is DBSGCBPSNBMEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-14-4-2-3-10-5-7(8(11)12)6-15-9(10)13/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid is sourced from PubChem (CID 117010254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).