tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate

C18H31NO6 — CID 59908531

IUPACtert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@H](O)C(=O)OC
InChIInChI=1S/C18H31NO6/c1-6-7-9-12(14(20)17(23)24-5)15(21)19-11-8-10-13(19)16(22)25-18(2,3)4/h12-14,20H,6-11H2,1-5H3/t12-,13+,14+/m1/s1
InChIKeySTAAYHZVHIKVLP-RDBSUJKOSA-N
MW357.45 g/mol
LogP1.66
Rot. Bonds7

About tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 59908531) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
PubChem CID59908531
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Nametert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@H](O)C(=O)OC
InChIInChI=1S/C18H31NO6/c1-6-7-9-12(14(20)17(23)24-5)15(21)19-11-8-10-13(19)16(22)25-18(2,3)4/h12-14,20H,6-11H2,1-5H3/t12-,13+,14+/m1/s1
InChIKeySTAAYHZVHIKVLP-RDBSUJKOSA-N
XLogP1.66
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-1-[(2R)-2-[(1R)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
CID 76311734
(3S,10R,11S,15R)-11-methoxy-3,10-dimethyl-5,13-dioxa-1-azabicyclo[13.3.0]octadecane-2,6,14-trione
CID 16758344
methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162875938
methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162977306
methyl (2S)-1-[[(3S,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 163189867
(3S,10R,11S,15S)-11-methoxy-3,10-dimethyl-5,13-dioxa-1-azabicyclo[13.3.0]octadecane-2,6,14-trione
CID 6419692
N-hydroxy-3-(R)-n-butyl-3-[2-(S)-(tert-butoxycarbonyl)-pyrrolidin-1-yl-carbonyl)-2-(S)-hydroxypropionamide
CID 9841724
Tert-butyl 1-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hexanoyl]pyrrolidine-2-carboxylate
CID 22666872
Tert-butyl 1-[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
CID 22667025
(3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid
CID 23520168
tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate
CID 23520175
tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate
CID 23520176

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate (CID 59908531) is tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate is CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@H](O)C(=O)OC.
What is the InChIKey of tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is STAAYHZVHIKVLP-RDBSUJKOSA-N. The full InChI is InChI=1S/C18H31NO6/c1-6-7-9-12(14(20)17(23)24-5)15(21)19-11-8-10-13(19)16(22)25-18(2,3)4/h12-14,20H,6-11H2,1-5H3/t12-,13+,14+/m1/s1.
What are the key properties of tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59908531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).