[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate

C17H15BrClNO3 — CID 7889701

IUPAC[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(Br)cc1)c1ccccc1Cl
InChIInChI=1S/C17H15BrClNO3/c1-11(14-4-2-3-5-15(14)19)20-16(21)10-23-17(22)12-6-8-13(18)9-7-12/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyYPQFZWWWEYYEAU-LLVKDONJSA-N
MW396.67 g/mol
LogP4.14
Rot. Bonds5

About [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate

[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate (PubChem CID 7889701) has the molecular formula C17H15BrClNO3 and a molecular weight of 396.67 g/mol. Its IUPAC name is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate
PubChem CID7889701
Molecular FormulaC17H15BrClNO3
Molecular Weight396.67 g/mol
Exact Mass394.99
IUPAC Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(Br)cc1)c1ccccc1Cl
InChIInChI=1S/C17H15BrClNO3/c1-11(14-4-2-3-5-15(14)19)20-16(21)10-23-17(22)12-6-8-13(18)9-7-12/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyYPQFZWWWEYYEAU-LLVKDONJSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980174
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873545
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209540
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654378
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752591
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792467
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8663056
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776785
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953788
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284674
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870817

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate (CID 7889701) is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate is C[C@@H](NC(=O)COC(=O)c1ccc(Br)cc1)c1ccccc1Cl.
What is the InChIKey of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate?
The InChIKey is YPQFZWWWEYYEAU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15BrClNO3/c1-11(14-4-2-3-5-15(14)19)20-16(21)10-23-17(22)12-6-8-13(18)9-7-12/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate?
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate has a molecular weight of 396.67 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 7889701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).