3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one

C10H18ClN2O2+ — CID 46202998

IUPAC3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESCC1(C[N+]2(C)CCCC2)COC(=O)N1Cl
InChIInChI=1S/C10H18ClN2O2/c1-10(8-15-9(14)12(10)11)7-13(2)5-3-4-6-13/h3-8H2,1-2H3/q+1
InChIKeyDMKFBKLGPGCHRP-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.59
Rot. Bonds2

About 3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one

3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one (PubChem CID 46202998) has the molecular formula C10H18ClN2O2+ and a molecular weight of 233.72 g/mol. Its IUPAC name is 3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one
PubChem CID46202998
Molecular FormulaC10H18ClN2O2+
Molecular Weight233.72 g/mol
Exact Mass233.11
IUPAC Name3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESCC1(C[N+]2(C)CCCC2)COC(=O)N1Cl
InChIInChI=1S/C10H18ClN2O2/c1-10(8-15-9(14)12(10)11)7-13(2)5-3-4-6-13/h3-8H2,1-2H3/q+1
InChIKeyDMKFBKLGPGCHRP-UHFFFAOYSA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one (CID 46202998) is 3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one is CC1(C[N+]2(C)CCCC2)COC(=O)N1Cl.
What is the InChIKey of 3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is DMKFBKLGPGCHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN2O2/c1-10(8-15-9(14)12(10)11)7-13(2)5-3-4-6-13/h3-8H2,1-2H3/q+1.
What are the key properties of 3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one?
3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 233.72 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 46202998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).