4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid

C15H19BrN2O4 — CID 122021453

IUPAC4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H19BrN2O4/c16-12-5-3-11(4-6-12)13-10-18(8-9-22-13)15(21)17-7-1-2-14(19)20/h3-6,13H,1-2,7-10H2,(H,17,21)(H,19,20)
InChIKeyGKUICVJISUDACN-UHFFFAOYSA-N
MW371.23 g/mol
LogP2.40
Rot. Bonds5

About 4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid

4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid (PubChem CID 122021453) has the molecular formula C15H19BrN2O4 and a molecular weight of 371.23 g/mol. Its IUPAC name is 4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid
PubChem CID122021453
Molecular FormulaC15H19BrN2O4
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Name4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H19BrN2O4/c16-12-5-3-11(4-6-12)13-10-18(8-9-22-13)15(21)17-7-1-2-14(19)20/h3-6,13H,1-2,7-10H2,(H,17,21)(H,19,20)
InChIKeyGKUICVJISUDACN-UHFFFAOYSA-N
XLogP2.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]amino]butanoic acid
CID 122021290
2-(4-bromophenyl)-N-(2,2-dimethylpropyl)morpholine-4-carboxamide
CID 110664960
2-(4-bromophenyl)-N-tert-butylmorpholine-4-carboxamide
CID 110664959
methyl 4-[2-(4-bromophenyl)morpholin-4-yl]-4-oxobutanoate
CID 110664958
2-(4-chlorophenyl)-N-propylmorpholine-4-carboxamide
CID 47326521
4-[(2-propan-2-ylmorpholine-4-carbonyl)amino]butanoic acid
CID 122022926
4-[2-(4-bromophenyl)morpholine-4-carbonyl]cyclohexane-1-carboxylic acid
CID 120673076
2-methyl-N-[4-oxo-4-(2-phenylmorpholin-4-yl)butyl]propanamide
CID 16894893
4-amino-1-[2-(4-bromophenyl)morpholin-4-yl]pentan-1-one;hydrochloride
CID 120561194
N-[3-(diethylamino)-3-oxopropyl]-2-(4-fluorophenyl)morpholine-4-carboxamide
CID 55934228
N-[4-oxo-4-(2-phenylmorpholin-4-yl)butyl]-N'-(2-phenylethyl)oxamide
CID 16895045
N-[4-oxo-4-(2-phenylmorpholin-4-yl)butyl]-3-phenylpropanamide
CID 16894872

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid (CID 122021453) is 4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCOC(c2ccc(Br)cc2)C1.
What is the InChIKey of 4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid?
The InChIKey is GKUICVJISUDACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O4/c16-12-5-3-11(4-6-12)13-10-18(8-9-22-13)15(21)17-7-1-2-14(19)20/h3-6,13H,1-2,7-10H2,(H,17,21)(H,19,20).
What are the key properties of 4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid?
4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid has a molecular weight of 371.23 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromophenyl)morpholine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).