[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate

C17H20N2O3 — CID 8937107

IUPAC[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)O[C@H](C)C(=O)N(C)CCC#N
InChIInChI=1S/C17H20N2O3/c1-13-7-4-5-8-15(13)9-10-16(20)22-14(2)17(21)19(3)12-6-11-18/h4-5,7-10,14H,6,12H2,1-3H3/b10-9+/t14-/m1/s1
InChIKeyOQGCFIRQFSBQLP-ATWMFIQVSA-N
MW300.36 g/mol
LogP2.31
Rot. Bonds6

About [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 8937107) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID8937107
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)O[C@H](C)C(=O)N(C)CCC#N
InChIInChI=1S/C17H20N2O3/c1-13-7-4-5-8-15(13)9-10-16(20)22-14(2)17(21)19(3)12-6-11-18/h4-5,7-10,14H,6,12H2,1-3H3/b10-9+/t14-/m1/s1
InChIKeyOQGCFIRQFSBQLP-ATWMFIQVSA-N
XLogP2.31
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384874
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8740087
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001501
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9385190
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8994501
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8960294
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9062885
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387313
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307971
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 42973857
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959941
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8985144

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 8937107) is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/C=C/C(=O)O[C@H](C)C(=O)N(C)CCC#N.
What is the InChIKey of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is OQGCFIRQFSBQLP-ATWMFIQVSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-13-7-4-5-8-15(13)9-10-16(20)22-14(2)17(21)19(3)12-6-11-18/h4-5,7-10,14H,6,12H2,1-3H3/b10-9+/t14-/m1/s1.
What are the key properties of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 300.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8937107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).