benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate

C16H19NO5 — CID 139725978

IUPACbenzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCC1(C(C)O)C(=O)OCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-3-9-16(12(2)18)14(19)22-11-17(16)15(20)21-10-13-7-5-4-6-8-13/h3-8,12,18H,1,9-11H2,2H3
InChIKeyCWIRJMSBJMNGEZ-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.84
Rot. Bonds5

About benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate

benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate (PubChem CID 139725978) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
PubChem CID139725978
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namebenzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCC1(C(C)O)C(=O)OCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-3-9-16(12(2)18)14(19)22-11-17(16)15(20)21-10-13-7-5-4-6-8-13/h3-8,12,18H,1,9-11H2,2H3
InChIKeyCWIRJMSBJMNGEZ-UHFFFAOYSA-N
XLogP1.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 70248030
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 23626667
benzyl 4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 110740655
1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
CID 118960435
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl 4-ethenyl-2-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 22400746
benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
CID 155793169
benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 70293165
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 139490475
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate (CID 139725978) is benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate is C=CCC1(C(C)O)C(=O)OCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CWIRJMSBJMNGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-9-16(12(2)18)14(19)22-11-17(16)15(20)21-10-13-7-5-4-6-8-13/h3-8,12,18H,1,9-11H2,2H3.
What are the key properties of benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 139725978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).