ethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate

C21H25N3O2 — CID 101074497

IUPACethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1CCCN1/C=C(C#N)/C=N/[C@H](C)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-3-26-21(25)12-11-20-10-7-13-24(20)16-18(14-22)15-23-17(2)19-8-5-4-6-9-19/h4-6,8-9,11-12,15-17,20H,3,7,10,13H2,1-2H3/b12-11+,18-16+,23-15+/t17-,20+/m1/s1
InChIKeyOCUHIIMDKVBGOQ-FDTMCJMRSA-N
MW351.45 g/mol
LogP3.81
Rot. Bonds7

About ethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate

ethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate (PubChem CID 101074497) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate
PubChem CID101074497
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Nameethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1CCCN1/C=C(C#N)/C=N/[C@H](C)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-3-26-21(25)12-11-20-10-7-13-24(20)16-18(14-22)15-23-17(2)19-8-5-4-6-9-19/h4-6,8-9,11-12,15-17,20H,3,7,10,13H2,1-2H3/b12-11+,18-16+,23-15+/t17-,20+/m1/s1
InChIKeyOCUHIIMDKVBGOQ-FDTMCJMRSA-N
XLogP3.81
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate
CID 142709046
ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
CID 100980748
benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate
CID 101355177
sodium;ethyl (E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoate;(E)-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoic acid;hydroxide
CID 158394388
ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate
CID 139095804
ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate
CID 11292027
propan-2-yl 2-[(1R)-1-phenylethyl]iminoacetate
CID 101214248
ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate
CID 64536050
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate
CID 121013040
ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
CID 17154981

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate (CID 101074497) is ethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1CCCN1/C=C(C#N)/C=N/[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate?
The InChIKey is OCUHIIMDKVBGOQ-FDTMCJMRSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-3-26-21(25)12-11-20-10-7-13-24(20)16-18(14-22)15-23-17(2)19-8-5-4-6-9-19/h4-6,8-9,11-12,15-17,20H,3,7,10,13H2,1-2H3/b12-11+,18-16+,23-15+/t17-,20+/m1/s1.
What are the key properties of ethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate has a molecular weight of 351.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S)-1-[(Z)-2-cyano-3-[(1R)-1-phenylethyl]iminoprop-1-enyl]pyrrolidin-2-yl]prop-2-enoate is sourced from PubChem (CID 101074497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).