ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate

C13H21NO5 — CID 11666217

IUPACethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)CCC(=O)N1
InChIInChI=1S/C13H21NO5/c1-5-18-12(17)13(7-6-10(16)14-13)11(8(2)3)19-9(4)15/h8,11H,5-7H2,1-4H3,(H,14,16)/t11-,13-/m0/s1
InChIKeyCKQHNPMXJBFMIB-AAEUAGOBSA-N
MW271.31 g/mol
LogP0.79
Rot. Bonds5

About ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate

ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 11666217) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID11666217
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nameethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)CCC(=O)N1
InChIInChI=1S/C13H21NO5/c1-5-18-12(17)13(7-6-10(16)14-13)11(8(2)3)19-9(4)15/h8,11H,5-7H2,1-4H3,(H,14,16)/t11-,13-/m0/s1
InChIKeyCKQHNPMXJBFMIB-AAEUAGOBSA-N
XLogP0.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

clasto-Lactacystin beta-lactone
CID 9794358
(1S,4R,5S)-1-[(1S)-1-Hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 15283415
2,2-Pyrrolidinedicarboxylic acid, 3-isopropyl-5-oxo-, diethyl ester
CID 98137
Diethyl 3-methyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 228486
Diethyl 3-ethyl-5-oxo-2,2-pyrrolidinedicarboxylate
CID 255944
Diethyl 5-oxo-3-pentylpyrrolidine-2,2-dicarboxylate
CID 255948
PS-519
CID 9877196
Diethyl 5-oxo-3-propylpyrrolidine-2,2-dicarboxylate
CID 255945
(4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 15283414
1-(1-Hydroxy-2-methylpropyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 2779
(4s,5r)-1-(1-Hydroxy-2-methylpropyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 188934
(3R,4S,5R)-4-Hydroxy-5-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2-pyrrolidinone-5-carboxylic Acid
CID 10977305

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate (CID 11666217) is ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)CCC(=O)N1.
What is the InChIKey of ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is CKQHNPMXJBFMIB-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-18-12(17)13(7-6-10(16)14-13)11(8(2)3)19-9(4)15/h8,11H,5-7H2,1-4H3,(H,14,16)/t11-,13-/m0/s1.
What are the key properties of ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate?
ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11666217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).