[(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate

C14H23NO7 — CID 24744758

IUPAC[(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(O)[C@H](O)CN(C(C)=O)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H23NO7/c1-8(16)15-5-11(18)14(19,7-20-9(2)17)12(15)10-6-21-13(3,4)22-10/h10-12,18-19H,5-7H2,1-4H3/t10-,11-,12+,14-/m1/s1
InChIKeyRURDTYQXGFUSCI-NRWUCQMLSA-N
MW317.34 g/mol
LogP-0.98
Rot. Bonds3

About [(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate

[(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate (PubChem CID 24744758) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is [(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate
PubChem CID24744758
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Name[(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(O)[C@H](O)CN(C(C)=O)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H23NO7/c1-8(16)15-5-11(18)14(19,7-20-9(2)17)12(15)10-6-21-13(3,4)22-10/h10-12,18-19H,5-7H2,1-4H3/t10-,11-,12+,14-/m1/s1
InChIKeyRURDTYQXGFUSCI-NRWUCQMLSA-N
XLogP-0.98
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1,3-dihydroxy-2-methylpropyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123225469
4-(2-Methylpropyl)-1-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]pyrrolidin-2-one
CID 22219238
tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 58149465
Pregabalin Impurity 17
CID 58618510
6-Hydroxymethyl-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid tert-butyl ester
CID 66921021
(1,2,6,7-Tetrahydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)methyl acetate
CID 68641902
Pregabalin Impurity 201
CID 69625330
4-(2-methylpropyl)-1-[[(2S)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]pyrrolidin-2-one
CID 69625331
[3-acetyl-6-(1,2-dihydroxyethyl)-3a,4,6,6a-tetrahydro-2H-furo[3,4-d][1,3]oxazol-4-yl] acetate
CID 314756
(4R)-4-(2-methylpropyl)-1-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]pyrrolidin-2-one
CID 9857594
[(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate
CID 10495533
[(1R)-1-[(2S,3S,4S)-1-acetyl-3,4,5-trihydroxypyrrolidin-2-yl]ethyl] acetate
CID 10729148

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate (CID 24744758) is [(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate is CC(=O)OC[C@@]1(O)[C@H](O)CN(C(C)=O)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate?
The InChIKey is RURDTYQXGFUSCI-NRWUCQMLSA-N. The full InChI is InChI=1S/C14H23NO7/c1-8(16)15-5-11(18)14(19,7-20-9(2)17)12(15)10-6-21-13(3,4)22-10/h10-12,18-19H,5-7H2,1-4H3/t10-,11-,12+,14-/m1/s1.
What are the key properties of [(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate?
[(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate has a molecular weight of 317.34 g/mol, XLogP of -0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-1-acetyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidin-3-yl]methyl acetate is sourced from PubChem (CID 24744758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).