methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate

C18H23NO4 — CID 11823266

IUPACmethyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)/C=C1\CC[C@@H](CC(=O)OC)N1[C@H](C)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-13(14-7-5-4-6-8-14)19-15(11-17(20)22-2)9-10-16(19)12-18(21)23-3/h4-8,11,13,16H,9-10,12H2,1-3H3/b15-11+/t13-,16+/m1/s1
InChIKeyITMHXNAPBRNZFB-QLILSWMVSA-N
MW317.39 g/mol
LogP2.83
Rot. Bonds5

About methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate

methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate (PubChem CID 11823266) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate
PubChem CID11823266
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namemethyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)/C=C1\CC[C@@H](CC(=O)OC)N1[C@H](C)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-13(14-7-5-4-6-8-14)19-15(11-17(20)22-2)9-10-16(19)12-18(21)23-3/h4-8,11,13,16H,9-10,12H2,1-3H3/b15-11+/t13-,16+/m1/s1
InChIKeyITMHXNAPBRNZFB-QLILSWMVSA-N
XLogP2.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate (CID 11823266) is methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate is COC(=O)/C=C1\CC[C@@H](CC(=O)OC)N1[C@H](C)c1ccccc1.
What is the InChIKey of methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate?
The InChIKey is ITMHXNAPBRNZFB-QLILSWMVSA-N. The full InChI is InChI=1S/C18H23NO4/c1-13(14-7-5-4-6-8-14)19-15(11-17(20)22-2)9-10-16(19)12-18(21)23-3/h4-8,11,13,16H,9-10,12H2,1-3H3/b15-11+/t13-,16+/m1/s1.
What are the key properties of methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate?
methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate has a molecular weight of 317.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 11823266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).