ethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate

C12H17NO5 — CID 513282

IUPACethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIInChI=1S/C12H17NO5/c1-3-17-12(16)7-4-9(18-6(7)2)10-11(15)8(14)5-13-10/h4,8,10-11,13-15H,3,5H2,1-2H3/t8-,10-,11-/m1/s1
InChIKeyHQEANUUDGAQVBA-FBIMIBRVSA-N
MW255.27 g/mol
LogP0.13
Rot. Bonds3

About ethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate

ethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate (PubChem CID 513282) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is ethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate
PubChem CID513282
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Nameethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIInChI=1S/C12H17NO5/c1-3-17-12(16)7-4-9(18-6(7)2)10-11(15)8(14)5-13-10/h4,8,10-11,13-15H,3,5H2,1-2H3/t8-,10-,11-/m1/s1
InChIKeyHQEANUUDGAQVBA-FBIMIBRVSA-N
XLogP0.13
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate (CID 513282) is ethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate is CCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C.
What is the InChIKey of ethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate?
The InChIKey is HQEANUUDGAQVBA-FBIMIBRVSA-N. The full InChI is InChI=1S/C12H17NO5/c1-3-17-12(16)7-4-9(18-6(7)2)10-11(15)8(14)5-13-10/h4,8,10-11,13-15H,3,5H2,1-2H3/t8-,10-,11-/m1/s1.
What are the key properties of ethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate?
ethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate has a molecular weight of 255.27 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 513282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).