4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C18H23NO5 — CID 18009204

IUPAC4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCOC(=O)/C=C/CC1OC(C)(C)N(C(=O)O)C1Cc1ccccc1
InChIInChI=1S/C18H23NO5/c1-18(2)19(17(21)22)14(12-13-8-5-4-6-9-13)15(24-18)10-7-11-16(20)23-3/h4-9,11,14-15H,10,12H2,1-3H3,(H,21,22)/b11-7+
InChIKeyNTYWVWPQDGPPKG-YRNVUSSQSA-N
MW333.38 g/mol
LogP2.83
Rot. Bonds5

About 4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 18009204) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID18009204
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCOC(=O)/C=C/CC1OC(C)(C)N(C(=O)O)C1Cc1ccccc1
InChIInChI=1S/C18H23NO5/c1-18(2)19(17(21)22)14(12-13-8-5-4-6-9-13)15(24-18)10-7-11-16(20)23-3/h4-9,11,14-15H,10,12H2,1-3H3,(H,21,22)/b11-7+
InChIKeyNTYWVWPQDGPPKG-YRNVUSSQSA-N
XLogP2.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 18009204) is 4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is COC(=O)/C=C/CC1OC(C)(C)N(C(=O)O)C1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is NTYWVWPQDGPPKG-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2)19(17(21)22)14(12-13-8-5-4-6-9-13)15(24-18)10-7-11-16(20)23-3/h4-9,11,14-15H,10,12H2,1-3H3,(H,21,22)/b11-7+.
What are the key properties of 4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 18009204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).