ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate

C24H29N3O4 — CID 70093958

IUPACethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2cc(C#N)ccc2o1
InChIInChI=1S/C24H29N3O4/c1-2-30-23(28)16-26-11-4-6-21(26)24(29)27-12-3-5-19(27)8-9-20-14-18-13-17(15-25)7-10-22(18)31-20/h7,10,13-14,19,21H,2-6,8-9,11-12,16H2,1H3/t19-,21+/m0/s1
InChIKeyMMXJNDWYKVFVTB-PZJWPPBQSA-N
MW423.51 g/mol
LogP3.26
Rot. Bonds7

About ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate

ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate (PubChem CID 70093958) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate
PubChem CID70093958
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nameethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2cc(C#N)ccc2o1
InChIInChI=1S/C24H29N3O4/c1-2-30-23(28)16-26-11-4-6-21(26)24(29)27-12-3-5-19(27)8-9-20-14-18-13-17(15-25)7-10-22(18)31-20/h7,10,13-14,19,21H,2-6,8-9,11-12,16H2,1H3/t19-,21+/m0/s1
InChIKeyMMXJNDWYKVFVTB-PZJWPPBQSA-N
XLogP3.26
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate (CID 70093958) is ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate is CCOC(=O)CN1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2cc(C#N)ccc2o1.
What is the InChIKey of ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate?
The InChIKey is MMXJNDWYKVFVTB-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-2-30-23(28)16-26-11-4-6-21(26)24(29)27-12-3-5-19(27)8-9-20-14-18-13-17(15-25)7-10-22(18)31-20/h7,10,13-14,19,21H,2-6,8-9,11-12,16H2,1H3/t19-,21+/m0/s1.
What are the key properties of ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate?
ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate has a molecular weight of 423.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 70093958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).