[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate

C17H15BrClNO3 — CID 7775473

IUPAC[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1Br)c1cccc(Cl)c1
InChIInChI=1S/C17H15BrClNO3/c1-11(12-5-4-6-13(19)9-12)20-16(21)10-23-17(22)14-7-2-3-8-15(14)18/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyHSDFEQDWVOLRFI-NSHDSACASA-N
MW396.67 g/mol
LogP4.14
Rot. Bonds5

About [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate (PubChem CID 7775473) has the molecular formula C17H15BrClNO3 and a molecular weight of 396.67 g/mol. Its IUPAC name is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
PubChem CID7775473
Molecular FormulaC17H15BrClNO3
Molecular Weight396.67 g/mol
Exact Mass394.99
IUPAC Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1Br)c1cccc(Cl)c1
InChIInChI=1S/C17H15BrClNO3/c1-11(12-5-4-6-13(19)9-12)20-16(21)10-23-17(22)14-7-2-3-8-15(14)18/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyHSDFEQDWVOLRFI-NSHDSACASA-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-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate with MolForge

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725552
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416496
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775249
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509062
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 40942069
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775245
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749846
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980176
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234170

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate (CID 7775473) is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate is C[C@H](NC(=O)COC(=O)c1ccccc1Br)c1cccc(Cl)c1.
What is the InChIKey of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate?
The InChIKey is HSDFEQDWVOLRFI-NSHDSACASA-N. The full InChI is InChI=1S/C17H15BrClNO3/c1-11(12-5-4-6-13(19)9-12)20-16(21)10-23-17(22)14-7-2-3-8-15(14)18/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate?
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-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-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 7775473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).