methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate

C22H25NO4 — CID 10992210

IUPACmethyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@H]1CC[C@H]([C@@H](C(=O)OC)c2ccccc2)N1
InChIInChI=1S/C22H25NO4/c1-26-21(24)19(15-9-5-3-6-10-15)17-13-14-18(23-17)20(22(25)27-2)16-11-7-4-8-12-16/h3-12,17-20,23H,13-14H2,1-2H3/t17-,18-,19+,20+/m1/s1
InChIKeyBJFPSWMJANGPBP-ZRNYENFQSA-N
MW367.45 g/mol
LogP3.02
Rot. Bonds6

About methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate

methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate (PubChem CID 10992210) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate
PubChem CID10992210
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@H]1CC[C@H]([C@@H](C(=O)OC)c2ccccc2)N1
InChIInChI=1S/C22H25NO4/c1-26-21(24)19(15-9-5-3-6-10-15)17-13-14-18(23-17)20(22(25)27-2)16-11-7-4-8-12-16/h3-12,17-20,23H,13-14H2,1-2H3/t17-,18-,19+,20+/m1/s1
InChIKeyBJFPSWMJANGPBP-ZRNYENFQSA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate (CID 10992210) is methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate is COC(=O)[C@@H](c1ccccc1)[C@H]1CC[C@H]([C@@H](C(=O)OC)c2ccccc2)N1.
What is the InChIKey of methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate?
The InChIKey is BJFPSWMJANGPBP-ZRNYENFQSA-N. The full InChI is InChI=1S/C22H25NO4/c1-26-21(24)19(15-9-5-3-6-10-15)17-13-14-18(23-17)20(22(25)27-2)16-11-7-4-8-12-16/h3-12,17-20,23H,13-14H2,1-2H3/t17-,18-,19+,20+/m1/s1.
What are the key properties of methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate?
methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate has a molecular weight of 367.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,5R)-5-[(1S)-2-methoxy-2-oxo-1-phenylethyl]pyrrolidin-2-yl]-2-phenylacetate is sourced from PubChem (CID 10992210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).