[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate

C19H20BrNO3 — CID 7775249

IUPAC[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2Br)cc1C
InChIInChI=1S/C19H20BrNO3/c1-12-8-9-15(10-13(12)2)14(3)21-18(22)11-24-19(23)16-6-4-5-7-17(16)20/h4-10,14H,11H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyZBTSBCONXXZDFE-AWEZNQCLSA-N
MW390.28 g/mol
LogP4.10
Rot. Bonds5

About [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate (PubChem CID 7775249) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
PubChem CID7775249
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2Br)cc1C
InChIInChI=1S/C19H20BrNO3/c1-12-8-9-15(10-13(12)2)14(3)21-18(22)11-24-19(23)16-6-4-5-7-17(16)20/h4-10,14H,11H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyZBTSBCONXXZDFE-AWEZNQCLSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775527
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775245
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775473
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate
CID 7760656
2-(2-bromophenoxy)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7466805
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate
CID 2416256
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 7211481
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 31649470
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624814
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864373
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133649
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate (CID 7775249) is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate is Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2Br)cc1C.
What is the InChIKey of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate?
The InChIKey is ZBTSBCONXXZDFE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-12-8-9-15(10-13(12)2)14(3)21-18(22)11-24-19(23)16-6-4-5-7-17(16)20/h4-10,14H,11H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate?
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate has a molecular weight of 390.28 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 7775249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).