tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate

C13H23NO4 — CID 147412354

IUPACtert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate
SMILESCC(=O)OC[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9-6-11(8-17-10(2)15)14(7-9)12(16)18-13(3,4)5/h9,11H,6-8H2,1-5H3/t9-,11+/m1/s1
InChIKeyDQVTUPFRWYUOHU-KOLCDFICSA-N
MW257.33 g/mol
LogP2.19
Rot. Bonds2

About tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 147412354) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID147412354
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate
SMILESCC(=O)OC[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9-6-11(8-17-10(2)15)14(7-9)12(16)18-13(3,4)5/h9,11H,6-8H2,1-5H3/t9-,11+/m1/s1
InChIKeyDQVTUPFRWYUOHU-KOLCDFICSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,4R)-2-(aminooxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 164852122
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl 2-[(hydroxyamino)oxymethyl]-4-methylpyrrolidine-1-carboxylate
CID 156727113
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate
CID 122683371
2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 142151746
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 26599271
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate (CID 147412354) is tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate is CC(=O)OC[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is DQVTUPFRWYUOHU-KOLCDFICSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9-6-11(8-17-10(2)15)14(7-9)12(16)18-13(3,4)5/h9,11H,6-8H2,1-5H3/t9-,11+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 147412354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).