methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate

C11H19BrN2O4 — CID 103263000

IUPACmethyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate
SMILESCOC(=O)C(Br)CNCCC(=O)N1CCOCC1
InChIInChI=1S/C11H19BrN2O4/c1-17-11(16)9(12)8-13-3-2-10(15)14-4-6-18-7-5-14/h9,13H,2-8H2,1H3
InChIKeyKIWPXIFVLNNQDK-UHFFFAOYSA-N
MW323.19 g/mol
LogP-0.24
Rot. Bonds6

About methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate

methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate (PubChem CID 103263000) has the molecular formula C11H19BrN2O4 and a molecular weight of 323.19 g/mol. Its IUPAC name is methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate
PubChem CID103263000
Molecular FormulaC11H19BrN2O4
Molecular Weight323.19 g/mol
Exact Mass322.05
IUPAC Namemethyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate
SMILESCOC(=O)C(Br)CNCCC(=O)N1CCOCC1
InChIInChI=1S/C11H19BrN2O4/c1-17-11(16)9(12)8-13-3-2-10(15)14-4-6-18-7-5-14/h9,13H,2-8H2,1H3
InChIKeyKIWPXIFVLNNQDK-UHFFFAOYSA-N
XLogP-0.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate
CID 114242559
3-[(3-methoxy-3-methylbutyl)amino]-1-morpholin-4-ylpropan-1-one
CID 103033572
methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]hexanoate
CID 103262996
1-morpholin-4-yl-3-(propan-2-ylamino)propan-1-one
CID 60853589
3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]-1-morpholin-4-ylpropan-1-one
CID 113411382
1-morpholin-4-yl-3-(pentan-3-ylamino)propan-1-one
CID 115609879
1-morpholin-4-yl-3-(2-morpholin-4-ylethylamino)propan-1-one
CID 109015660
3-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-morpholin-4-ylpropan-1-one
CID 113411282
1-morpholin-4-yl-3-(prop-2-enylamino)propan-1-one
CID 109011993
3-(heptan-4-ylamino)-1-morpholin-4-ylpropan-1-one
CID 112696580
2-amino-3-methyl-N-(3-morpholin-4-yl-3-oxopropyl)butanamide;hydrochloride
CID 119277757
2-(methoxyamino)-1-morpholin-4-ylethanone
CID 60702997

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate (CID 103263000) is methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate is COC(=O)C(Br)CNCCC(=O)N1CCOCC1.
What is the InChIKey of methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate?
The InChIKey is KIWPXIFVLNNQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O4/c1-17-11(16)9(12)8-13-3-2-10(15)14-4-6-18-7-5-14/h9,13H,2-8H2,1H3.
What are the key properties of methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate?
methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate has a molecular weight of 323.19 g/mol, XLogP of -0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 103263000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).