2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate

C19H25NO7 — CID 134998844

IUPAC2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate
SMILESCOC(=O)C[C@@H]1ON(C(=O)OCc2ccccc2)[C@H](C(C)C)[C@H]1C(=O)OC
InChIInChI=1S/C19H25NO7/c1-12(2)17-16(18(22)25-4)14(10-15(21)24-3)27-20(17)19(23)26-11-13-8-6-5-7-9-13/h5-9,12,14,16-17H,10-11H2,1-4H3/t14-,16-,17+/m0/s1
InChIKeyKSJNHLCFSQBTAB-BHYGNILZSA-N
MW379.41 g/mol
LogP2.32
Rot. Bonds6

About 2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate

2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate (PubChem CID 134998844) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate
PubChem CID134998844
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate
SMILESCOC(=O)C[C@@H]1ON(C(=O)OCc2ccccc2)[C@H](C(C)C)[C@H]1C(=O)OC
InChIInChI=1S/C19H25NO7/c1-12(2)17-16(18(22)25-4)14(10-15(21)24-3)27-20(17)19(23)26-11-13-8-6-5-7-9-13/h5-9,12,14,16-17H,10-11H2,1-4H3/t14-,16-,17+/m0/s1
InChIKeyKSJNHLCFSQBTAB-BHYGNILZSA-N
XLogP2.32
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate (CID 134998844) is 2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate is COC(=O)C[C@@H]1ON(C(=O)OCc2ccccc2)[C@H](C(C)C)[C@H]1C(=O)OC.
What is the InChIKey of 2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate?
The InChIKey is KSJNHLCFSQBTAB-BHYGNILZSA-N. The full InChI is InChI=1S/C19H25NO7/c1-12(2)17-16(18(22)25-4)14(10-15(21)24-3)27-20(17)19(23)26-11-13-8-6-5-7-9-13/h5-9,12,14,16-17H,10-11H2,1-4H3/t14-,16-,17+/m0/s1.
What are the key properties of 2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate?
2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate has a molecular weight of 379.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 4-O-methyl (3R,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-propan-2-yl-1,2-oxazolidine-2,4-dicarboxylate is sourced from PubChem (CID 134998844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).