methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate

C12H15NO6 — CID 112632942

IUPACmethyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1cc(=O)c(O)co1
InChIInChI=1S/C12H15NO6/c1-18-12(17)9-2-7(14)4-13(9)5-8-3-10(15)11(16)6-19-8/h3,6-7,9,14,16H,2,4-5H2,1H3
InChIKeyYNKCJUXNLUEBTP-UHFFFAOYSA-N
MW269.25 g/mol
LogP-0.55
Rot. Bonds3

About methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate

methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 112632942) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID112632942
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namemethyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1cc(=O)c(O)co1
InChIInChI=1S/C12H15NO6/c1-18-12(17)9-2-7(14)4-13(9)5-8-3-10(15)11(16)6-19-8/h3,6-7,9,14,16H,2,4-5H2,1H3
InChIKeyYNKCJUXNLUEBTP-UHFFFAOYSA-N
XLogP-0.55
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 60597208
methyl 1-(furan-2-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632882
methyl (2R,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 99858645
methyl (2R,4R)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 99824076
methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 97159593
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
5-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyran-4-one
CID 102788993
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 99706083
methyl 4-hydroxy-1-(1,2,4-oxadiazol-5-ylmethyl)pyrrolidine-2-carboxylate
CID 112632716
methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71850550

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate (CID 112632942) is methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1Cc1cc(=O)c(O)co1.
What is the InChIKey of methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is YNKCJUXNLUEBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-18-12(17)9-2-7(14)4-13(9)5-8-3-10(15)11(16)6-19-8/h3,6-7,9,14,16H,2,4-5H2,1H3.
What are the key properties of methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate?
methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 269.25 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 112632942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).