methyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride

C8H16ClNO3 — CID 169425037

IUPACmethyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride
SMILESCOC(=O)CC[N+]1(C)CCOC1.[Cl-]
InChIInChI=1S/C8H16NO3.ClH/c1-9(5-6-12-7-9)4-3-8(10)11-2;/h3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyZXYVVQVJMFRNLO-UHFFFAOYSA-M
MW209.67 g/mol
LogP-3.01
Rot. Bonds3

About methyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride

methyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride (PubChem CID 169425037) has the molecular formula C8H16ClNO3 and a molecular weight of 209.67 g/mol. Its IUPAC name is methyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride.

Molecular Properties

Compound Namemethyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride
PubChem CID169425037
Molecular FormulaC8H16ClNO3
Molecular Weight209.67 g/mol
Exact Mass209.08
IUPAC Namemethyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride
SMILESCOC(=O)CC[N+]1(C)CCOC1.[Cl-]
InChIInChI=1S/C8H16NO3.ClH/c1-9(5-6-12-7-9)4-3-8(10)11-2;/h3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyZXYVVQVJMFRNLO-UHFFFAOYSA-M
XLogP-3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.67
LogP ≤ 5-3.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride?
The IUPAC name of methyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride (CID 169425037) is methyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride.
What is the SMILES notation for methyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride?
The canonical SMILES for methyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride is COC(=O)CC[N+]1(C)CCOC1.[Cl-].
What is the InChIKey of methyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride?
The InChIKey is ZXYVVQVJMFRNLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO3.ClH/c1-9(5-6-12-7-9)4-3-8(10)11-2;/h3-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride?
methyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride has a molecular weight of 209.67 g/mol, XLogP of -3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methyl-1,3-oxazolidin-3-ium-3-yl)propanoate chloride is sourced from PubChem (CID 169425037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).