tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate

C19H25NO7 — CID 102253849

IUPACtert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate
SMILESC[C@H]1C(=O)N(C(=O)OC(C)(C)C)C(CO)(CO)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H25NO7/c1-12-14(26-16(24)13-8-6-5-7-9-13)19(10-21,11-22)20(15(12)23)17(25)27-18(2,3)4/h5-9,12,14,21-22H,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeySGFVAYCPVOUDHC-TZMCWYRMSA-N
MW379.41 g/mol
LogP1.35
Rot. Bonds4

About tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate (PubChem CID 102253849) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate
PubChem CID102253849
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Nametert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate
SMILESC[C@H]1C(=O)N(C(=O)OC(C)(C)C)C(CO)(CO)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H25NO7/c1-12-14(26-16(24)13-8-6-5-7-9-13)19(10-21,11-22)20(15(12)23)17(25)27-18(2,3)4/h5-9,12,14,21-22H,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeySGFVAYCPVOUDHC-TZMCWYRMSA-N
XLogP1.35
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 16724938
methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11025627
tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 11953307
tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 11953309
[4-Methyl-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)pentan-3-yl] benzoate
CID 12120555
[(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate
CID 53381016
benzyl (2R,3R)-2-[(1R)-1-benzoyloxyethyl]-3-hydroxy-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 72375249
benzyl (2R,3S)-3-hydroxy-4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 72375349
benzyl (2R,3S)-3-hydroxy-4-methylidene-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 72375350
[1-Oxo-1-(2-oxo-1,3-oxazolidin-3-yl)pentan-3-yl] benzoate
CID 85871491
[4,4-Dimethyl-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)pentan-3-yl] benzoate
CID 85871494
(2R,3R,4R)-2-(hydroxymethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 134833545

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate (CID 102253849) is tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate is C[C@H]1C(=O)N(C(=O)OC(C)(C)C)C(CO)(CO)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate?
The InChIKey is SGFVAYCPVOUDHC-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H25NO7/c1-12-14(26-16(24)13-8-6-5-7-9-13)19(10-21,11-22)20(15(12)23)17(25)27-18(2,3)4/h5-9,12,14,21-22H,10-11H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 102253849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).