[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

C21H23NO3 — CID 8956002

IUPAC[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)/C=C/c2cccc(C)c2)cc1
InChIInChI=1S/C21H23NO3/c1-15-7-9-19(10-8-15)14-22-21(24)17(3)25-20(23)12-11-18-6-4-5-16(2)13-18/h4-13,17H,14H2,1-3H3,(H,22,24)/b12-11+/t17-/m1/s1
InChIKeyANZASPLOAYXKED-FMQWLBJXSA-N
MW337.42 g/mol
LogP3.56
Rot. Bonds6

About [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 8956002) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID8956002
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)/C=C/c2cccc(C)c2)cc1
InChIInChI=1S/C21H23NO3/c1-15-7-9-19(10-8-15)14-22-21(24)17(3)25-20(23)12-11-18-6-4-5-16(2)13-18/h4-13,17H,14H2,1-3H3,(H,22,24)/b12-11+/t17-/m1/s1
InChIKeyANZASPLOAYXKED-FMQWLBJXSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187421
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956023
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
CID 8737930
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187447
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966020
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779848
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3-bromophenyl)prop-2-enoate
CID 3896098
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955861
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955864
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955945

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 8956002) is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1ccc(CNC(=O)[C@@H](C)OC(=O)/C=C/c2cccc(C)c2)cc1.
What is the InChIKey of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is ANZASPLOAYXKED-FMQWLBJXSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15-7-9-19(10-8-15)14-22-21(24)17(3)25-20(23)12-11-18-6-4-5-16(2)13-18/h4-13,17H,14H2,1-3H3,(H,22,24)/b12-11+/t17-/m1/s1.
What are the key properties of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8956002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).