ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate

C18H25NO4 — CID 45102843

IUPACethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@]1([C@H](OCc2ccccc2)C(C)C)CCC(=O)N1
InChIInChI=1S/C18H25NO4/c1-4-22-17(21)18(11-10-15(20)19-18)16(13(2)3)23-12-14-8-6-5-7-9-14/h5-9,13,16H,4,10-12H2,1-3H3,(H,19,20)/t16-,18+/m1/s1
InChIKeyMNNQRLNSINEIBS-AEFFLSMTSA-N
MW319.40 g/mol
LogP2.44
Rot. Bonds7

About ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate

ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 45102843) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID45102843
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@]1([C@H](OCc2ccccc2)C(C)C)CCC(=O)N1
InChIInChI=1S/C18H25NO4/c1-4-22-17(21)18(11-10-15(20)19-18)16(13(2)3)23-12-14-8-6-5-7-9-14/h5-9,13,16H,4,10-12H2,1-3H3,(H,19,20)/t16-,18+/m1/s1
InChIKeyMNNQRLNSINEIBS-AEFFLSMTSA-N
XLogP2.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone
CID 98627
Ac-Val-Thr(Bn)-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-OMe
CID 11456387
benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 139181756
Diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate
CID 19822496
Benzhydryl 5-oxo-L-prolinate
CID 44153457
methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11025627
(3R,4S,5S,6S,8R)-4-hydroxy-3-methyl-8-phenyl-6-propan-2-yl-7,9-dioxa-1-azaspiro[4.5]decan-2-one
CID 11515026
tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 11953309
methyl (2S)-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 16050185
dimethyl (3S,4R)-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2,2-dicarboxylate
CID 16081914
dimethyl (3E,4R)-1,4-dimethyl-3-[(3R)-3-methyl-4-phenylmethoxybutylidene]-5-oxopyrrolidine-2,2-dicarboxylate
CID 23630639
Benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 53380997

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate (CID 45102843) is ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@]1([C@H](OCc2ccccc2)C(C)C)CCC(=O)N1.
What is the InChIKey of ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is MNNQRLNSINEIBS-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H25NO4/c1-4-22-17(21)18(11-10-15(20)19-18)16(13(2)3)23-12-14-8-6-5-7-9-14/h5-9,13,16H,4,10-12H2,1-3H3,(H,19,20)/t16-,18+/m1/s1.
What are the key properties of ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate?
ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 45102843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).