methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate

C16H20N2O6 — CID 101091018

IUPACmethyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1[C@@H](CO)[C@@]2(C[C@H]1[C@@H](O)CO)C(=O)Nc1ccccc12
InChIInChI=1S/C16H20N2O6/c1-24-15(23)18-11(12(21)7-19)6-16(13(18)8-20)9-4-2-3-5-10(9)17-14(16)22/h2-5,11-13,19-21H,6-8H2,1H3,(H,17,22)/t11-,12-,13-,16-/m0/s1
InChIKeySPGZTMPICMYAKN-QCQGSNGOSA-N
MW336.34 g/mol
LogP-0.57
Rot. Bonds3

About methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate

methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 101091018) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID101091018
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namemethyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1[C@@H](CO)[C@@]2(C[C@H]1[C@@H](O)CO)C(=O)Nc1ccccc12
InChIInChI=1S/C16H20N2O6/c1-24-15(23)18-11(12(21)7-19)6-16(13(18)8-20)9-4-2-3-5-10(9)17-14(16)22/h2-5,11-13,19-21H,6-8H2,1H3,(H,17,22)/t11-,12-,13-,16-/m0/s1
InChIKeySPGZTMPICMYAKN-QCQGSNGOSA-N
XLogP-0.57
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 101091018) is methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate is COC(=O)N1[C@@H](CO)[C@@]2(C[C@H]1[C@@H](O)CO)C(=O)Nc1ccccc12.
What is the InChIKey of methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is SPGZTMPICMYAKN-QCQGSNGOSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-24-15(23)18-11(12(21)7-19)6-16(13(18)8-20)9-4-2-3-5-10(9)17-14(16)22/h2-5,11-13,19-21H,6-8H2,1H3,(H,17,22)/t11-,12-,13-,16-/m0/s1.
What are the key properties of methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?
methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 336.34 g/mol, XLogP of -0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'R,3S,5'S)-5'-[(1R)-1,2-dihydroxyethyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 101091018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).