tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate

C14H23NO7 — CID 122389745

IUPACtert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate
SMILESCCOC(=O)C(O)C(O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO7/c1-5-21-12(19)11(18)10(17)8-6-7-9(16)15(8)13(20)22-14(2,3)4/h8,10-11,17-18H,5-7H2,1-4H3/t8-,10?,11?/m0/s1
InChIKeyNVVURRUILJYLCD-PUSIOWJLSA-N
MW317.34 g/mol
LogP0.20
Rot. Bonds4

About tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate

tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate (PubChem CID 122389745) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate
PubChem CID122389745
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Nametert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate
SMILESCCOC(=O)C(O)C(O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO7/c1-5-21-12(19)11(18)10(17)8-6-7-9(16)15(8)13(20)22-14(2,3)4/h8,10-11,17-18H,5-7H2,1-4H3/t8-,10?,11?/m0/s1
InChIKeyNVVURRUILJYLCD-PUSIOWJLSA-N
XLogP0.20
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3aR,7S,7aR)-7-hydroxy-5-oxo-2,3,3a,6,7,7a-hexahydropyrano[3,2-b]pyrrole-1-carboxylate
CID 11379862
tert-butyl (2S,3S,4S)-3,4-dihydroxy-2-(methoxymethyl)-5-oxopyrrolidine-1-carboxylate
CID 49788166
tert-butyl (4S)-4-fluoro-2-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 165669099
tert-butyl (4S)-4-fluoro-2-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 165675622
tert-butyl (2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 10830351
3-{1-[(Tert-butoxy)carbonyl]pyrrolidin-2-yl}-3-hydroxypropanoic acid
CID 10015415
(R)-tert-Butyl 2-((R)-3-ethoxy-1-hydroxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10379312
(2S,4R)-N-tert-butoxycarbonyl-4-hydroxy-2-[(R)-1-hydroxy-2-(methoxycarbonyl)ethyl]pyrrolidine
CID 57297236
(S)-1-(tert-Butoxycarbonyl)-2-[2-(ethoxycarbonyl)-1-hydroxyethyl]pyrrolidine
CID 67745421
tert-butyl 2-[(1S)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 67745427
tert-butyl (2S,4R)-4-hydroxy-2-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 67885316
(S)-tert-Butyl 2-((S)-1-hydroxy-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 75601038

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate (CID 122389745) is tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate is CCOC(=O)C(O)C(O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate?
The InChIKey is NVVURRUILJYLCD-PUSIOWJLSA-N. The full InChI is InChI=1S/C14H23NO7/c1-5-21-12(19)11(18)10(17)8-6-7-9(16)15(8)13(20)22-14(2,3)4/h8,10-11,17-18H,5-7H2,1-4H3/t8-,10?,11?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 122389745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).