N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide

C13H15BrN2O2 — CID 90931066

IUPACN-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCC1C=C(Br)NO1
InChIInChI=1S/C13H15BrN2O2/c14-12-8-11(18-16-12)9-15-13(17)7-6-10-4-2-1-3-5-10/h1-5,8,11,16H,6-7,9H2,(H,15,17)
InChIKeyDMRDOQYXQRMTTR-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.88
Rot. Bonds5

About N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide

N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (PubChem CID 90931066) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
PubChem CID90931066
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC NameN-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCC1C=C(Br)NO1
InChIInChI=1S/C13H15BrN2O2/c14-12-8-11(18-16-12)9-15-13(17)7-6-10-4-2-1-3-5-10/h1-5,8,11,16H,6-7,9H2,(H,15,17)
InChIKeyDMRDOQYXQRMTTR-UHFFFAOYSA-N
XLogP1.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Dihydroisoxazole, 3a
CID 644322
N-(2-hydroxyethyl)-3-phenylpropanamide
CID 4245112
3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 118713955
N-[2-(ethylamino)-2-oxoethoxy]-4-phenylbutanamide
CID 72017292
N-(2-aminooxyethyl)-2-(4-fluorophenyl)acetamide
CID 39243053
N-(2-aminooxypropyl)-2-(4-fluorophenyl)acetamide
CID 112455397
N-(2-bromoethyl)-3-phenylpropanamide
CID 4655517
(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
CID 14699278
(2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
CID 14770704
2-acetamido-N-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide
CID 44608976
2-methylpropyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56613222
(2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 56625863

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The IUPAC name of N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (CID 90931066) is N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCC1C=C(Br)NO1.
What is the InChIKey of N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The InChIKey is DMRDOQYXQRMTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c14-12-8-11(18-16-12)9-15-13(17)7-6-10-4-2-1-3-5-10/h1-5,8,11,16H,6-7,9H2,(H,15,17).
What are the key properties of N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide has a molecular weight of 311.18 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 90931066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).