dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate

C17H20N2O5 — CID 10830397

IUPACdimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)ON(C)[C@H]1c1cc2ccccc2n1C
InChIInChI=1S/C17H20N2O5/c1-18-11-8-6-5-7-10(11)9-12(18)14-13(16(20)22-3)15(17(21)23-4)24-19(14)2/h5-9,13-15H,1-4H3/t13-,14+,15+/m1/s1
InChIKeyNPFJSCMDBYISND-ILXRZTDVSA-N
MW332.36 g/mol
LogP1.43
Rot. Bonds3

About dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate

dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate (PubChem CID 10830397) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate
PubChem CID10830397
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namedimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(=O)OC)ON(C)[C@H]1c1cc2ccccc2n1C
InChIInChI=1S/C17H20N2O5/c1-18-11-8-6-5-7-10(11)9-12(18)14-13(16(20)22-3)15(17(21)23-4)24-19(14)2/h5-9,13-15H,1-4H3/t13-,14+,15+/m1/s1
InChIKeyNPFJSCMDBYISND-ILXRZTDVSA-N
XLogP1.43
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate?
The IUPAC name of dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate (CID 10830397) is dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate?
The canonical SMILES for dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate is COC(=O)[C@H]1[C@@H](C(=O)OC)ON(C)[C@H]1c1cc2ccccc2n1C.
What is the InChIKey of dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate?
The InChIKey is NPFJSCMDBYISND-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-18-11-8-6-5-7-10(11)9-12(18)14-13(16(20)22-3)15(17(21)23-4)24-19(14)2/h5-9,13-15H,1-4H3/t13-,14+,15+/m1/s1.
What are the key properties of dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate?
dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate has a molecular weight of 332.36 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R,5S)-2-methyl-3-(1-methylindol-2-yl)-1,2-oxazolidine-4,5-dicarboxylate is sourced from PubChem (CID 10830397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).