methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate

C11H17NO6 — CID 71732855

IUPACmethyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](OC(C)=O)[C@H]1COC(C)=O
InChIInChI=1S/C11H17NO6/c1-7(13)17-6-9-10(18-8(2)14)4-5-12(9)11(15)16-3/h9-10H,4-6H2,1-3H3/t9-,10+/m1/s1
InChIKeyNDMIYVJCZRFKGF-ZJUUUORDSA-N
MW259.26 g/mol
LogP0.32
Rot. Bonds3

About methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate

methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 71732855) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID71732855
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Namemethyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](OC(C)=O)[C@H]1COC(C)=O
InChIInChI=1S/C11H17NO6/c1-7(13)17-6-9-10(18-8(2)14)4-5-12(9)11(15)16-3/h9-10H,4-6H2,1-3H3/t9-,10+/m1/s1
InChIKeyNDMIYVJCZRFKGF-ZJUUUORDSA-N
XLogP0.32
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate (CID 71732855) is methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](OC(C)=O)[C@H]1COC(C)=O.
What is the InChIKey of methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is NDMIYVJCZRFKGF-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H17NO6/c1-7(13)17-6-9-10(18-8(2)14)4-5-12(9)11(15)16-3/h9-10H,4-6H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate?
methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-acetyloxy-2-(acetyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71732855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).