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

C22H29NO7 — CID 134942290

IUPAC2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate
SMILESCOC(=O)C[C@@H]1ON(C(=O)OCc2ccccc2)[C@H](C2CCCCC2)[C@H]1C(=O)OC
InChIInChI=1S/C22H29NO7/c1-27-18(24)13-17-19(21(25)28-2)20(16-11-7-4-8-12-16)23(30-17)22(26)29-14-15-9-5-3-6-10-15/h3,5-6,9-10,16-17,19-20H,4,7-8,11-14H2,1-2H3/t17-,19-,20+/m0/s1
InChIKeyYWAXKFIMQCPUEH-YSIASYRMSA-N
MW419.47 g/mol
LogP3.24
Rot. Bonds6

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

2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate (PubChem CID 134942290) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate
PubChem CID134942290
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate
SMILESCOC(=O)C[C@@H]1ON(C(=O)OCc2ccccc2)[C@H](C2CCCCC2)[C@H]1C(=O)OC
InChIInChI=1S/C22H29NO7/c1-27-18(24)13-17-19(21(25)28-2)20(16-11-7-4-8-12-16)23(30-17)22(26)29-14-15-9-5-3-6-10-15/h3,5-6,9-10,16-17,19-20H,4,7-8,11-14H2,1-2H3/t17-,19-,20+/m0/s1
InChIKeyYWAXKFIMQCPUEH-YSIASYRMSA-N
XLogP3.24
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.24
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)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate (CID 134942290) is 2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate is COC(=O)C[C@@H]1ON(C(=O)OCc2ccccc2)[C@H](C2CCCCC2)[C@H]1C(=O)OC.
What is the InChIKey of 2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate?
The InChIKey is YWAXKFIMQCPUEH-YSIASYRMSA-N. The full InChI is InChI=1S/C22H29NO7/c1-27-18(24)13-17-19(21(25)28-2)20(16-11-7-4-8-12-16)23(30-17)22(26)29-14-15-9-5-3-6-10-15/h3,5-6,9-10,16-17,19-20H,4,7-8,11-14H2,1-2H3/t17-,19-,20+/m0/s1.
What are the key properties of 2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate?
2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate has a molecular weight of 419.47 g/mol, XLogP of 3.24, 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)-3-cyclohexyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate is sourced from PubChem (CID 134942290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).