tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate

C13H23NO7 — CID 25053374

IUPACtert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)OC[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO7/c1-7(16)20-6-9-11(18)10(17)8(5-15)14(9)12(19)21-13(2,3)4/h8-11,15,17-18H,5-6H2,1-4H3/t8-,9+,10-,11+/m1/s1
InChIKeySYNNHHXNUJGRCN-YTWAJWBKSA-N
MW305.33 g/mol
LogP-0.75
Rot. Bonds3

About tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 25053374) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID25053374
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Nametert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)OC[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO7/c1-7(16)20-6-9-11(18)10(17)8(5-15)14(9)12(19)21-13(2,3)4/h8-11,15,17-18H,5-6H2,1-4H3/t8-,9+,10-,11+/m1/s1
InChIKeySYNNHHXNUJGRCN-YTWAJWBKSA-N
XLogP-0.75
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 20648577
N-Boc-trans-4-hydroxy-L-prolinol
CID 11275979
tert-Butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10608802
tert-Butyl (2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10680283
tert-Butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 12709320
(-)-N-Boc-L-4-hydroxyprolinol
CID 22825185
1,1-Dimethylethyl (2S,4S)-2-(hydroxymethyl)-4-methoxy-1-pyrrolidinecarboxylate
CID 58985023
Tert-butyl (2r,4r)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 67223196
rac-tert-butyl (2R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate, trans
CID 86334253
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 90793086
(2s,5s)-N-(t-butoxycarbonyl)-2,5-dihydroxymethyl-pyrrolidine
CID 86313478
tert-butyl (2S,3S,4R,5R)-2-(cyanomethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 21631678

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 25053374) is tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(=O)OC[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is SYNNHHXNUJGRCN-YTWAJWBKSA-N. The full InChI is InChI=1S/C13H23NO7/c1-7(16)20-6-9-11(18)10(17)8(5-15)14(9)12(19)21-13(2,3)4/h8-11,15,17-18H,5-6H2,1-4H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 305.33 g/mol, XLogP of -0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 25053374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).