methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate

C12H19NO7 — CID 102423162

IUPACmethyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@@H]2OC(C)(C)O[C@@H]2CO)NC(=O)[C@H]1O
InChIInChI=1S/C12H19NO7/c1-12(2)19-5(4-14)9(20-12)7-6(11(17)18-3)8(15)10(16)13-7/h5-9,14-15H,4H2,1-3H3,(H,13,16)/t5-,6-,7+,8+,9-/m1/s1
InChIKeyJKNGIXDQEFNYFN-XGQMLPDNSA-N
MW289.28 g/mol
LogP-1.85
Rot. Bonds3

About methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate

methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 102423162) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate
PubChem CID102423162
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Namemethyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@@H]2OC(C)(C)O[C@@H]2CO)NC(=O)[C@H]1O
InChIInChI=1S/C12H19NO7/c1-12(2)19-5(4-14)9(20-12)7-6(11(17)18-3)8(15)10(16)13-7/h5-9,14-15H,4H2,1-3H3,(H,13,16)/t5-,6-,7+,8+,9-/m1/s1
InChIKeyJKNGIXDQEFNYFN-XGQMLPDNSA-N
XLogP-1.85
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ascorbalamic acid
CID 71437684
5-Oxo-4-(2,3,4-trihydroxyoxolan-2-yl)pyrrolidine-2-carboxylic acid
CID 162928959
(2S,4R)-5-oxo-4-[(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]pyrrolidine-2-carboxylic acid
CID 162928960
N-[(2S,3R,4R,5S)-4-acetyl-4-hydroxy-2-(1-hydroxy-2-oxopropyl)-5-methoxyoxolan-3-yl]acetamide
CID 67770500
(2S,4R)-4-hydroxy-5-oxo-4-[(2R,3R,4S)-2,3,4-trihydroxyoxolan-2-yl]pyrrolidine-2-carboxylic acid
CID 162978131
methyl 2-[(2S,3R,4S,5R)-5-[(cyclopentanecarbonylamino)methyl]-3,4-dihydroxyoxolan-2-yl]acetate
CID 28961054
(2S)-4-hydroxy-5-oxo-4-(2,3,4-trihydroxyoxolan-2-yl)pyrrolidine-2-carboxylic acid
CID 90472498
(3R,5R)-3-hydroxy-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
CID 102396161
(3S,5R)-3-hydroxy-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
CID 102396162
methyl (2S,3R,4S)-2-[(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 102423159
(2S,4R)-4-hydroxy-5-oxo-4-[(2S,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]pyrrolidine-2-carboxylic acid
CID 162978130
Methyl 2-[5-[(cyclopentanecarbonylamino)methyl]-3,4-dihydroxyoxolan-2-yl]acetate
CID 163155093

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate (CID 102423162) is methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1[C@@H]([C@@H]2OC(C)(C)O[C@@H]2CO)NC(=O)[C@H]1O.
What is the InChIKey of methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JKNGIXDQEFNYFN-XGQMLPDNSA-N. The full InChI is InChI=1S/C12H19NO7/c1-12(2)19-5(4-14)9(20-12)7-6(11(17)18-3)8(15)10(16)13-7/h5-9,14-15H,4H2,1-3H3,(H,13,16)/t5-,6-,7+,8+,9-/m1/s1.
What are the key properties of methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate?
methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 289.28 g/mol, XLogP of -1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-4-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 102423162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).