[(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

C12H21NO7S — CID 10426343

IUPAC[(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)O[C@@H]([C@@H](O)[C@H]2CCC(=O)N2)[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C12H21NO7S/c1-12(2)19-8(6-18-21(3,16)17)11(20-12)10(15)7-4-5-9(14)13-7/h7-8,10-11,15H,4-6H2,1-3H3,(H,13,14)/t7-,8+,10+,11-/m1/s1
InChIKeyWQWXHQDJMFXRJB-YKDSUIRESA-N
MW323.37 g/mol
LogP-0.88
Rot. Bonds5

About [(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

[(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 10426343) has the molecular formula C12H21NO7S and a molecular weight of 323.37 g/mol. Its IUPAC name is [(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID10426343
Molecular FormulaC12H21NO7S
Molecular Weight323.37 g/mol
Exact Mass323.10
IUPAC Name[(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)O[C@@H]([C@@H](O)[C@H]2CCC(=O)N2)[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C12H21NO7S/c1-12(2)19-8(6-18-21(3,16)17)11(20-12)10(15)7-4-5-9(14)13-7/h7-8,10-11,15H,4-6H2,1-3H3,(H,13,14)/t7-,8+,10+,11-/m1/s1
InChIKeyWQWXHQDJMFXRJB-YKDSUIRESA-N
XLogP-0.88
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 10037503
(5S)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pyrrolidin-2-one
CID 10490406
(5R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pyrrolidin-2-one
CID 10847802
(5R)-5-[(S)-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidin-2-one
CID 11722400
(5S)-5-[(R)-hydroxy-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11776624

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 10426343) is [(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is CC1(C)O[C@@H]([C@@H](O)[C@H]2CCC(=O)N2)[C@H](COS(C)(=O)=O)O1.
What is the InChIKey of [(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is WQWXHQDJMFXRJB-YKDSUIRESA-N. The full InChI is InChI=1S/C12H21NO7S/c1-12(2)19-8(6-18-21(3,16)17)11(20-12)10(15)7-4-5-9(14)13-7/h7-8,10-11,15H,4-6H2,1-3H3,(H,13,14)/t7-,8+,10+,11-/m1/s1.
What are the key properties of [(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 323.37 g/mol, XLogP of -0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[(S)-hydroxy-[(2R)-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 10426343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).