ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate

C19H23NO6 — CID 102427727

IUPACethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(C)c(-c2ccccc2)c1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23NO6/c1-3-25-19(24)12-9-20(2)15(11-7-5-4-6-8-11)14(12)18-17(23)16(22)13(10-21)26-18/h4-9,13,16-18,21-23H,3,10H2,1-2H3/t13-,16-,17-,18-/m1/s1
InChIKeyJIXWELKIMZHWOE-BNEJOLLZSA-N
MW361.39 g/mol
LogP1.02
Rot. Bonds5

About ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate

ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 102427727) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID102427727
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nameethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(C)c(-c2ccccc2)c1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23NO6/c1-3-25-19(24)12-9-20(2)15(11-7-5-4-6-8-11)14(12)18-17(23)16(22)13(10-21)26-18/h4-9,13,16-18,21-23H,3,10H2,1-2H3/t13-,16-,17-,18-/m1/s1
InChIKeyJIXWELKIMZHWOE-BNEJOLLZSA-N
XLogP1.02
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate (CID 102427727) is ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cn(C)c(-c2ccccc2)c1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is JIXWELKIMZHWOE-BNEJOLLZSA-N. The full InChI is InChI=1S/C19H23NO6/c1-3-25-19(24)12-9-20(2)15(11-7-5-4-6-8-11)14(12)18-17(23)16(22)13(10-21)26-18/h4-9,13,16-18,21-23H,3,10H2,1-2H3/t13-,16-,17-,18-/m1/s1.
What are the key properties of ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 102427727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).