tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate

C13H23NO4 — CID 130286925

IUPACtert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate
SMILESC[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9-7-10(15)8-14(9)11(16)5-6-12(17)18-13(2,3)4/h9-10,15H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyFAIABJQRHNTQKX-ZJUUUORDSA-N
MW257.33 g/mol
LogP1.09
Rot. Bonds3

About tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate

tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 130286925) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate
PubChem CID130286925
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate
SMILESC[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-9-7-10(15)8-14(9)11(16)5-6-12(17)18-13(2,3)4/h9-10,15H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyFAIABJQRHNTQKX-ZJUUUORDSA-N
XLogP1.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 130286037
tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329845
tert-butyl 4-(3,5-dimethylpiperidin-1-yl)-4-oxobutanoate
CID 106706964
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492
tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate
CID 115644999
1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione
CID 130993876
tert-butyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)-4-oxobutanoate
CID 106707669
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate (CID 130286925) is tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate is C[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate?
The InChIKey is FAIABJQRHNTQKX-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9-7-10(15)8-14(9)11(16)5-6-12(17)18-13(2,3)4/h9-10,15H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate?
tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 257.33 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 130286925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).