[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate

C14H17BrN2O4 — CID 40954545

IUPAC[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1N)C(=O)N1CCOCC1
InChIInChI=1S/C14H17BrN2O4/c1-9(13(18)17-4-6-20-7-5-17)21-14(19)11-8-10(15)2-3-12(11)16/h2-3,8-9H,4-7,16H2,1H3/t9-/m0/s1
InChIKeyVWHGHGGTOVLPOY-VIFPVBQESA-N
MW357.20 g/mol
LogP1.44
Rot. Bonds3

About [(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate

[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate (PubChem CID 40954545) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is [(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
PubChem CID40954545
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1N)C(=O)N1CCOCC1
InChIInChI=1S/C14H17BrN2O4/c1-9(13(18)17-4-6-20-7-5-17)21-14(19)11-8-10(15)2-3-12(11)16/h2-3,8-9H,4-7,16H2,1H3/t9-/m0/s1
InChIKeyVWHGHGGTOVLPOY-VIFPVBQESA-N
XLogP1.44
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(1-morpholin-4-yl-1-oxopropan-2-yl)oxybenzoic acid
CID 43084682
2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one
CID 81207163
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
CID 25328012
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
CID 46790477
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 55541390
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 42903540
(1-oxo-1-piperidin-1-ylpropan-2-yl) 2-aminobenzoate
CID 61322981
5-bromo-2-(1-morpholin-4-yl-1-oxopropan-2-yl)oxybenzaldehyde
CID 43083111
4-methylpentan-2-yl 2-amino-5-bromobenzoate
CID 63540447
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 25356620
(2S)-2-(5-bromo-1-methylindazol-3-yl)oxy-1-morpholin-4-ylpropan-1-one
CID 100816524
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476429

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
The IUPAC name of [(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate (CID 40954545) is [(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
The canonical SMILES for [(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate is C[C@H](OC(=O)c1cc(Br)ccc1N)C(=O)N1CCOCC1.
What is the InChIKey of [(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
The InChIKey is VWHGHGGTOVLPOY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-9(13(18)17-4-6-20-7-5-17)21-14(19)11-8-10(15)2-3-12(11)16/h2-3,8-9H,4-7,16H2,1H3/t9-/m0/s1.
What are the key properties of [(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate has a molecular weight of 357.20 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 40954545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).