[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate

C17H16BrNO3 — CID 7959252

IUPAC[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
SMILESC[C@@H](OC(=O)c1cccc(Br)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-12(16(20)19-11-13-6-3-2-4-7-13)22-17(21)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyHSJKSGMTEBUHOT-GFCCVEGCSA-N
MW362.22 g/mol
LogP3.31
Rot. Bonds5

About [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate (PubChem CID 7959252) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
PubChem CID7959252
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
SMILESC[C@@H](OC(=O)c1cccc(Br)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-12(16(20)19-11-13-6-3-2-4-7-13)22-17(21)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyHSJKSGMTEBUHOT-GFCCVEGCSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 46618829
[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 46790590
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520981
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676841
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709084
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133546
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 30402263
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065044
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659339

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate?
The IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate (CID 7959252) is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate.
What is the SMILES notation for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate?
The canonical SMILES for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate is C[C@@H](OC(=O)c1cccc(Br)c1)C(=O)NCc1ccccc1.
What is the InChIKey of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate?
The InChIKey is HSJKSGMTEBUHOT-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-12(16(20)19-11-13-6-3-2-4-7-13)22-17(21)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m1/s1.
What are the key properties of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate?
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate has a molecular weight of 362.22 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate is sourced from PubChem (CID 7959252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).