ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate

C17H18BrNO3 — CID 75062409

IUPACethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)C(O)C(Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H18BrNO3/c1-2-22-17(21)16(20)15(12-6-4-3-5-7-12)19-14-10-8-13(18)9-11-14/h3-11,15-16,19-20H,2H2,1H3
InChIKeyFEMBFZXXZKBTKA-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.53
Rot. Bonds6

About ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate

ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate (PubChem CID 75062409) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate
PubChem CID75062409
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Nameethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)C(O)C(Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H18BrNO3/c1-2-22-17(21)16(20)15(12-6-4-3-5-7-12)19-14-10-8-13(18)9-11-14/h3-11,15-16,19-20H,2H2,1H3
InChIKeyFEMBFZXXZKBTKA-UHFFFAOYSA-N
XLogP3.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884
ethyl (2R,3R)-3-(3-fluoroanilino)-2-hydroxy-3-phenylpropanoate
CID 102001487
ethyl 2-anilino-2-(4-bromophenyl)acetate
CID 60992186
methyl (2S)-2-[[(2R,3R)-3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 11733763
ethyl (2R,3R)-2-hydroxy-3-(2-methoxyanilino)-3-phenylpropanoate
CID 101189874
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
CID 75066711
ethyl 2-(4-bromoanilino)-2-(2-methylphenyl)acetate
CID 60993848
ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate
CID 154718066
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate?
The IUPAC name of ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate (CID 75062409) is ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate is CCOC(=O)C(O)C(Nc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate?
The InChIKey is FEMBFZXXZKBTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-2-22-17(21)16(20)15(12-6-4-3-5-7-12)19-14-10-8-13(18)9-11-14/h3-11,15-16,19-20H,2H2,1H3.
What are the key properties of ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate?
ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate has a molecular weight of 364.24 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 75062409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).