methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate

C14H23NO6 — CID 130286037

IUPACmethyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-14(2,3)21-12(18)6-5-11(17)15-8-9(16)7-10(15)13(19)20-4/h9-10,16H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyQKXFODGNGNKXAD-UWVGGRQHSA-N
MW301.34 g/mol
LogP0.24
Rot. Bonds4

About methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate (PubChem CID 130286037) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
PubChem CID130286037
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Namemethyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-14(2,3)21-12(18)6-5-11(17)15-8-9(16)7-10(15)13(19)20-4/h9-10,16H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyQKXFODGNGNKXAD-UWVGGRQHSA-N
XLogP0.24
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate
CID 130286925
methyl 1-[3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 123425721
methyl 4-hydroxy-1-(4-methoxybutanoyl)pyrrolidine-2-carboxylate
CID 112632356
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
methyl 1-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971202
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459598
1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459599
methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 122580611
methyl 4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 174279301

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate (CID 130286037) is methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is QKXFODGNGNKXAD-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H23NO6/c1-14(2,3)21-12(18)6-5-11(17)15-8-9(16)7-10(15)13(19)20-4/h9-10,16H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130286037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).