[(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate

C12H19NO5 — CID 145029802

IUPAC[(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
SMILESCOC(=O)C[C@H](C)OC(=O)C1CCCN1C(C)=O
InChIInChI=1S/C12H19NO5/c1-8(7-11(15)17-3)18-12(16)10-5-4-6-13(10)9(2)14/h8,10H,4-7H2,1-3H3/t8-,10?/m0/s1
InChIKeyDPVLLBMLHSJXEH-PEHGTWAWSA-N
MW257.29 g/mol
LogP0.49
Rot. Bonds4

About [(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate

[(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (PubChem CID 145029802) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is [(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
PubChem CID145029802
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name[(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
SMILESCOC(=O)C[C@H](C)OC(=O)C1CCCN1C(C)=O
InChIInChI=1S/C12H19NO5/c1-8(7-11(15)17-3)18-12(16)10-5-4-6-13(10)9(2)14/h8,10H,4-7H2,1-3H3/t8-,10?/m0/s1
InChIKeyDPVLLBMLHSJXEH-PEHGTWAWSA-N
XLogP0.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl (2R)-1-acetylpyrrolidine-2-carboxylate
CID 131843971
octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 18611381
methyl (2S)-1-[(2R)-2-methyl-4-oxopentanoyl]pyrrolidine-2-carboxylate
CID 11974374
methyl (2S)-1-[(2R)-2-(hydroxymethyl)-4-oxopentanoyl]pyrrolidine-2-carboxylate
CID 122408534
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045
[(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate
CID 118934174
methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
CID 102021668
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
methyl 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 18411452
1-acetylpyrrolidine-2-carbonyl fluoride;difluoromethane;ethane
CID 143011981
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (CID 145029802) is [(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate is COC(=O)C[C@H](C)OC(=O)C1CCCN1C(C)=O.
What is the InChIKey of [(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?
The InChIKey is DPVLLBMLHSJXEH-PEHGTWAWSA-N. The full InChI is InChI=1S/C12H19NO5/c1-8(7-11(15)17-3)18-12(16)10-5-4-6-13(10)9(2)14/h8,10H,4-7H2,1-3H3/t8-,10?/m0/s1.
What are the key properties of [(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?
[(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 145029802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).