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

C21H27NO7 — CID 134997999

IUPAC2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclopentyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate
SMILESCOC(=O)C[C@@H]1ON(C(=O)OCc2ccccc2)[C@H](C2CCCC2)[C@H]1C(=O)OC
InChIInChI=1S/C21H27NO7/c1-26-17(23)12-16-18(20(24)27-2)19(15-10-6-7-11-15)22(29-16)21(25)28-13-14-8-4-3-5-9-14/h3-5,8-9,15-16,18-19H,6-7,10-13H2,1-2H3/t16-,18-,19+/m0/s1
InChIKeyDTNWUEUTRCOJHX-YTQUADARSA-N
MW405.45 g/mol
LogP2.85
Rot. Bonds6

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

2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclopentyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate (PubChem CID 134997999) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclopentyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclopentyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate
PubChem CID134997999
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclopentyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate
SMILESCOC(=O)C[C@@H]1ON(C(=O)OCc2ccccc2)[C@H](C2CCCC2)[C@H]1C(=O)OC
InChIInChI=1S/C21H27NO7/c1-26-17(23)12-16-18(20(24)27-2)19(15-10-6-7-11-15)22(29-16)21(25)28-13-14-8-4-3-5-9-14/h3-5,8-9,15-16,18-19H,6-7,10-13H2,1-2H3/t16-,18-,19+/m0/s1
InChIKeyDTNWUEUTRCOJHX-YTQUADARSA-N
XLogP2.85
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.85
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-cyclopentyl-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-cyclopentyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate (CID 134997999) is 2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclopentyl-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-cyclopentyl-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-cyclopentyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate is COC(=O)C[C@@H]1ON(C(=O)OCc2ccccc2)[C@H](C2CCCC2)[C@H]1C(=O)OC.
What is the InChIKey of 2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclopentyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate?
The InChIKey is DTNWUEUTRCOJHX-YTQUADARSA-N. The full InChI is InChI=1S/C21H27NO7/c1-26-17(23)12-16-18(20(24)27-2)19(15-10-6-7-11-15)22(29-16)21(25)28-13-14-8-4-3-5-9-14/h3-5,8-9,15-16,18-19H,6-7,10-13H2,1-2H3/t16-,18-,19+/m0/s1.
What are the key properties of 2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclopentyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate?
2-O-benzyl 4-O-methyl (3R,4R,5S)-3-cyclopentyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate has a molecular weight of 405.45 g/mol, XLogP of 2.85, 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-cyclopentyl-5-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2,4-dicarboxylate is sourced from PubChem (CID 134997999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).