[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate

C17H15BrClNO4 — CID 2495461

IUPAC[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H15BrClNO4/c1-10(24-17(22)11-4-3-5-12(18)8-11)16(21)20-14-9-13(19)6-7-15(14)23-2/h3-10H,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyKDGGIUJYYKMJFT-JTQLQIEISA-N
MW412.67 g/mol
LogP4.30
Rot. Bonds5

About [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate (PubChem CID 2495461) has the molecular formula C17H15BrClNO4 and a molecular weight of 412.67 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
PubChem CID2495461
Molecular FormulaC17H15BrClNO4
Molecular Weight412.67 g/mol
Exact Mass410.99
IUPAC Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H15BrClNO4/c1-10(24-17(22)11-4-3-5-12(18)8-11)16(21)20-14-9-13(19)6-7-15(14)23-2/h3-10H,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyKDGGIUJYYKMJFT-JTQLQIEISA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55320583
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838837
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 46822225
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528569
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495314
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 55320034
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate (CID 2495461) is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate is COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cccc(Br)c1.
What is the InChIKey of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The InChIKey is KDGGIUJYYKMJFT-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15BrClNO4/c1-10(24-17(22)11-4-3-5-12(18)8-11)16(21)20-14-9-13(19)6-7-15(14)23-2/h3-10H,1-2H3,(H,20,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate has a molecular weight of 412.67 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate is sourced from PubChem (CID 2495461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).