[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate

C11H19NO8 — CID 87509221

IUPAC[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1CCCN1
InChIInChI=1S/C11H19NO8/c13-4-6(14)7(15)8(16)9(17)11(19)20-10(18)5-2-1-3-12-5/h5-9,12-17H,1-4H2/t5-,6+,7+,8-,9+/m0/s1
InChIKeyCNXHPJQWUAVQDX-JTPBWFLFSA-N
MW293.27 g/mol
LogP-3.76
Rot. Bonds6

About [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 87509221) has the molecular formula C11H19NO8 and a molecular weight of 293.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID87509221
Molecular FormulaC11H19NO8
Molecular Weight293.27 g/mol
Exact Mass293.11
IUPAC Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1CCCN1
InChIInChI=1S/C11H19NO8/c13-4-6(14)7(15)8(16)9(17)11(19)20-10(18)5-2-1-3-12-5/h5-9,12-17H,1-4H2/t5-,6+,7+,8-,9+/m0/s1
InChIKeyCNXHPJQWUAVQDX-JTPBWFLFSA-N
XLogP-3.76
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.27
LogP ≤ 5-3.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid
CID 174433302
[4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88785818
1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate
CID 139434827
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
chloromethyl pyrrolidine-2-carboxylate
CID 68787302
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719
propane-1,2,3-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate
CID 86711776
[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88779093
2-cyclopropylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202565

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate (CID 87509221) is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate is O=C(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1CCCN1.
What is the InChIKey of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is CNXHPJQWUAVQDX-JTPBWFLFSA-N. The full InChI is InChI=1S/C11H19NO8/c13-4-6(14)7(15)8(16)9(17)11(19)20-10(18)5-2-1-3-12-5/h5-9,12-17H,1-4H2/t5-,6+,7+,8-,9+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate?
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 293.27 g/mol, XLogP of -3.76, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 87509221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).