(5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide

C17H23BrN3O3+ — CID 2217142

IUPAC(5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)[C@H]1C=C(c2cccc(Br)c2)NO1
InChIInChI=1S/C17H22BrN3O3/c18-14-4-1-3-13(11-14)15-12-16(24-20-15)17(22)19-5-2-6-21-7-9-23-10-8-21/h1,3-4,11-12,16,20H,2,5-10H2,(H,19,22)/p+1/t16-/m1/s1
InChIKeyQQQYIRGCHIXSKO-MRXNPFEDSA-O
MW397.29 g/mol
LogP0.11
Rot. Bonds6

About (5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2217142) has the molecular formula C17H23BrN3O3+ and a molecular weight of 397.29 g/mol. Its IUPAC name is (5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2217142
Molecular FormulaC17H23BrN3O3+
Molecular Weight397.29 g/mol
Exact Mass396.09
IUPAC Name(5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCC[NH+]1CCOCC1)[C@H]1C=C(c2cccc(Br)c2)NO1
InChIInChI=1S/C17H22BrN3O3/c18-14-4-1-3-13(11-14)15-12-16(24-20-15)17(22)19-5-2-6-21-7-9-23-10-8-21/h1,3-4,11-12,16,20H,2,5-10H2,(H,19,22)/p+1/t16-/m1/s1
InChIKeyQQQYIRGCHIXSKO-MRXNPFEDSA-O
XLogP0.11
TPSA64.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 2228819
(5S)-3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 2228820
N-[(5-bromo-2-fluorophenyl)methyl]morpholine-2-carboxamide
CID 61738732
6-(Aminomethyl)-4-[(5-bromo-2-fluorophenyl)methyl]morpholin-3-one
CID 84219694
N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide
CID 115177477
N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylmorpholine-2-carboxamide
CID 119764027
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylmorpholine-2-carboxamide
CID 121577378
(2R)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide
CID 124619587
(2R)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylmorpholine-2-carboxamide
CID 124619588
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylmorpholine-2-carboxamide
CID 124683546
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide
CID 124686984
4-[[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine
CID 57017588

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide (CID 2217142) is (5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCC[NH+]1CCOCC1)[C@H]1C=C(c2cccc(Br)c2)NO1.
What is the InChIKey of (5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is QQQYIRGCHIXSKO-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H22BrN3O3/c18-14-4-1-3-13(11-14)15-12-16(24-20-15)17(22)19-5-2-6-21-7-9-23-10-8-21/h1,3-4,11-12,16,20H,2,5-10H2,(H,19,22)/p+1/t16-/m1/s1.
What are the key properties of (5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 397.29 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-2,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2217142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).