methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate

C12H20N2O4 — CID 114242559

IUPACmethyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate
SMILESC=CC(NCCC(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C12H20N2O4/c1-3-10(12(16)17-2)13-5-4-11(15)14-6-8-18-9-7-14/h3,10,13H,1,4-9H2,2H3
InChIKeyJKOWHFFMPFVSJL-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.45
Rot. Bonds6

About methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate

methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate (PubChem CID 114242559) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate
PubChem CID114242559
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namemethyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate
SMILESC=CC(NCCC(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C12H20N2O4/c1-3-10(12(16)17-2)13-5-4-11(15)14-6-8-18-9-7-14/h3,10,13H,1,4-9H2,2H3
InChIKeyJKOWHFFMPFVSJL-UHFFFAOYSA-N
XLogP-0.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-morpholin-4-yl-3-(pentan-3-ylamino)propan-1-one
CID 115609879
methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate
CID 103263000
3-(heptan-4-ylamino)-1-morpholin-4-ylpropan-1-one
CID 112696580
1-morpholin-4-yl-3-(prop-2-enylamino)propan-1-one
CID 109011993
1-morpholin-4-yl-3-(pentan-2-ylamino)propan-1-one
CID 115713469
methyl 4-methyl-2-[(2-morpholin-4-yl-2-oxoethyl)amino]pentanoate
CID 54940231
1-morpholin-4-yl-4-(propan-2-ylamino)butan-1-one
CID 60649439
4-(methylamino)-N-(3-morpholin-4-yl-3-oxopropyl)butanamide
CID 113266090
2-amino-3-methyl-N-(3-morpholin-4-yl-3-oxopropyl)butanamide;hydrochloride
CID 119277757
3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]-1-morpholin-4-ylpropan-1-one
CID 113411382

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate?
The IUPAC name of methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate (CID 114242559) is methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate.
What is the SMILES notation for methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate?
The canonical SMILES for methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate is C=CC(NCCC(=O)N1CCOCC1)C(=O)OC.
What is the InChIKey of methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate?
The InChIKey is JKOWHFFMPFVSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-10(12(16)17-2)13-5-4-11(15)14-6-8-18-9-7-14/h3,10,13H,1,4-9H2,2H3.
What are the key properties of methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate?
methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate has a molecular weight of 256.30 g/mol, XLogP of -0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-morpholin-4-yl-3-oxopropyl)amino]but-3-enoate is sourced from PubChem (CID 114242559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).