(1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

C23H21N3O4 — CID 16617093

IUPAC(1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCc2cn3ccccc3c2C#N)cc1
InChIInChI=1S/C23H21N3O4/c1-16(25-22(27)11-8-17-6-9-19(29-2)10-7-17)23(28)30-15-18-14-26-12-4-3-5-21(26)20(18)13-24/h3-12,14,16H,15H2,1-2H3,(H,25,27)/b11-8+/t16-/m0/s1
InChIKeyLBDAFMUCQULFGF-KXKDPZRNSA-N
MW403.44 g/mol
LogP3.08
Rot. Bonds7

About (1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

(1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 16617093) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
PubChem CID16617093
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCc2cn3ccccc3c2C#N)cc1
InChIInChI=1S/C23H21N3O4/c1-16(25-22(27)11-8-17-6-9-19(29-2)10-7-17)23(28)30-15-18-14-26-12-4-3-5-21(26)20(18)13-24/h3-12,14,16H,15H2,1-2H3,(H,25,27)/b11-8+/t16-/m0/s1
InChIKeyLBDAFMUCQULFGF-KXKDPZRNSA-N
XLogP3.08
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-cyanoindolizin-2-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 16616982
(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607527
(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559
(1-cyanoindolizin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 16617004
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573583
(1-cyanoindolizin-2-yl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 16617037
2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide
CID 47019616
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9166572
(1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 16616503
(1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate
CID 16619726
3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9114906
(1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate
CID 16582227

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (CID 16617093) is (1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCc2cn3ccccc3c2C#N)cc1.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is LBDAFMUCQULFGF-KXKDPZRNSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-16(25-22(27)11-8-17-6-9-19(29-2)10-7-17)23(28)30-15-18-14-26-12-4-3-5-21(26)20(18)13-24/h3-12,14,16H,15H2,1-2H3,(H,25,27)/b11-8+/t16-/m0/s1.
What are the key properties of (1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
(1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 403.44 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 16617093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).