[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C21H22FNO3 — CID 7767039

IUPAC[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1C
InChIInChI=1S/C21H22FNO3/c1-14-4-8-18(12-15(14)2)16(3)23-20(24)13-26-21(25)11-7-17-5-9-19(22)10-6-17/h4-12,16H,13H2,1-3H3,(H,23,24)/b11-7+/t16-/m1/s1
InChIKeyRQZRMGVWDJBEGC-AYAUWGRQSA-N
MW355.41 g/mol
LogP3.88
Rot. Bonds6

About [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 7767039) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID7767039
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1C
InChIInChI=1S/C21H22FNO3/c1-14-4-8-18(12-15(14)2)16(3)23-20(24)13-26-21(25)11-7-17-5-9-19(22)10-6-17/h4-12,16H,13H2,1-3H3,(H,23,24)/b11-7+/t16-/m1/s1
InChIKeyRQZRMGVWDJBEGC-AYAUWGRQSA-N
XLogP3.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.88
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

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996423
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882352
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663735
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767501
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 9107021
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648173
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186637
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9334139
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673986
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767397
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786184
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786183

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 7767039) is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is Cc1ccc([C@@H](C)NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1C.
What is the InChIKey of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is RQZRMGVWDJBEGC-AYAUWGRQSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-14-4-8-18(12-15(14)2)16(3)23-20(24)13-26-21(25)11-7-17-5-9-19(22)10-6-17/h4-12,16H,13H2,1-3H3,(H,23,24)/b11-7+/t16-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 355.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7767039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).