[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate

C19H17BrN2O3 — CID 7454500

IUPAC[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate
SMILESCC[C@@H](NC(=O)COC(=O)c1cccc(C#N)c1)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c1-2-17(14-6-8-16(20)9-7-14)22-18(23)12-25-19(24)15-5-3-4-13(10-15)11-21/h3-10,17H,2,12H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyNVVCOJQVHDSEEF-QGZVFWFLSA-N
MW401.26 g/mol
LogP3.75
Rot. Bonds6

About [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate

[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate (PubChem CID 7454500) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate
PubChem CID7454500
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate
SMILESCC[C@@H](NC(=O)COC(=O)c1cccc(C#N)c1)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c1-2-17(14-6-8-16(20)9-7-14)22-18(23)12-25-19(24)15-5-3-4-13(10-15)11-21/h3-10,17H,2,12H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyNVVCOJQVHDSEEF-QGZVFWFLSA-N
XLogP3.75
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662833
[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate
CID 18075660
[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate
CID 8631086
[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2635537
2-amino-N-[1-(4-bromophenyl)propyl]acetamide
CID 43233777
[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 7454911
propyl 3-cyanobenzoate
CID 43389575
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835054
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697847
[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626294
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8529565

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate (CID 7454500) is [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate is CC[C@@H](NC(=O)COC(=O)c1cccc(C#N)c1)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is NVVCOJQVHDSEEF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-2-17(14-6-8-16(20)9-7-14)22-18(23)12-25-19(24)15-5-3-4-13(10-15)11-21/h3-10,17H,2,12H2,1H3,(H,22,23)/t17-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate?
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 401.26 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 7454500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).