ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate

C14H16N2O2S — CID 6929484

IUPACethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCC[C@H]1c1cccs1
InChIInChI=1S/C14H16N2O2S/c1-2-18-14(17)11(9-15)10-16-7-3-5-12(16)13-6-4-8-19-13/h4,6,8,10,12H,2-3,5,7H2,1H3/b11-10+/t12-/m0/s1
InChIKeyUKLNLYQKFHBEBJ-IIANPFDCSA-N
MW276.36 g/mol
LogP2.86
Rot. Bonds4

About ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate (PubChem CID 6929484) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate
PubChem CID6929484
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Nameethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCC[C@H]1c1cccs1
InChIInChI=1S/C14H16N2O2S/c1-2-18-14(17)11(9-15)10-16-7-3-5-12(16)13-6-4-8-19-13/h4,6,8,10,12H,2-3,5,7H2,1H3/b11-10+/t12-/m0/s1
InChIKeyUKLNLYQKFHBEBJ-IIANPFDCSA-N
XLogP2.86
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 9446171
2-thiophen-2-ylpiperidine-1-carbaldehyde
CID 12870953
ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
CID 17154981
ethyl 2-(N-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]anilino)acetate
CID 47014049
ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
CID 92500022
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
(3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 78984399
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 11923842
ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 9445883

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate (CID 6929484) is ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/N1CCC[C@H]1c1cccs1.
What is the InChIKey of ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate?
The InChIKey is UKLNLYQKFHBEBJ-IIANPFDCSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-18-14(17)11(9-15)10-16-7-3-5-12(16)13-6-4-8-19-13/h4,6,8,10,12H,2-3,5,7H2,1H3/b11-10+/t12-/m0/s1.
What are the key properties of ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate has a molecular weight of 276.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]prop-2-enoate is sourced from PubChem (CID 6929484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).