5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one

C32H61ClN2O3 — CID 159459303

IUPAC5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one
SMILESCCCCCCCCCCCCN1CC(CCl)OC1=O.CCCCCCCCCCCCN1CCCC1=O
InChIInChI=1S/C16H30ClNO2.C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(13-17)20-16(18)19;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h15H,2-14H2,1H3;2-15H2,1H3
InChIKeyLUJOWZIZMGJGKL-UHFFFAOYSA-N
MW557.30 g/mol
LogP9.50
Rot. Bonds23

About 5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one

5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one (PubChem CID 159459303) has the molecular formula C32H61ClN2O3 and a molecular weight of 557.30 g/mol. Its IUPAC name is 5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one.

Molecular Properties

Compound Name5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one
PubChem CID159459303
Molecular FormulaC32H61ClN2O3
Molecular Weight557.30 g/mol
Exact Mass556.44
IUPAC Name5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one
SMILESCCCCCCCCCCCCN1CC(CCl)OC1=O.CCCCCCCCCCCCN1CCCC1=O
InChIInChI=1S/C16H30ClNO2.C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(13-17)20-16(18)19;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h15H,2-14H2,1H3;2-15H2,1H3
InChIKeyLUJOWZIZMGJGKL-UHFFFAOYSA-N
XLogP9.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.30
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one?
The IUPAC name of 5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one (CID 159459303) is 5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one.
What is the SMILES notation for 5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one?
The canonical SMILES for 5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one is CCCCCCCCCCCCN1CC(CCl)OC1=O.CCCCCCCCCCCCN1CCCC1=O.
What is the InChIKey of 5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one?
The InChIKey is LUJOWZIZMGJGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClNO2.C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(13-17)20-16(18)19;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h15H,2-14H2,1H3;2-15H2,1H3.
What are the key properties of 5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one?
5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one has a molecular weight of 557.30 g/mol, XLogP of 9.50, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one is sourced from PubChem (CID 159459303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).