ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate

C13H24N2O3 — CID 80548151

IUPACethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCN1CCOCC1
InChIInChI=1S/C13H24N2O3/c1-2-18-13(16)5-3-6-14-7-4-8-15-9-11-17-12-10-15/h3,5,14H,2,4,6-12H2,1H3/b5-3+
InChIKeyTXPRGYOWTLSVRE-HWKANZROSA-N
MW256.35 g/mol
LogP0.42
Rot. Bonds8

About ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate

ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate (PubChem CID 80548151) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate
PubChem CID80548151
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nameethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCN1CCOCC1
InChIInChI=1S/C13H24N2O3/c1-2-18-13(16)5-3-6-14-7-4-8-15-9-11-17-12-10-15/h3,5,14H,2,4,6-12H2,1H3/b5-3+
InChIKeyTXPRGYOWTLSVRE-HWKANZROSA-N
XLogP0.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 80547527
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
CID 78155177
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639
N-ethyl-3-(3-morpholin-4-ylpropylamino)propanamide
CID 55024787
ethyl 2-(3-morpholin-4-ylpropylamino)pentanoate
CID 83038145
ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate
CID 106036662
ethane;N-ethyl-3-morpholin-4-ylpropan-1-amine
CID 170595450
(E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid
CID 103250636
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate
CID 83211256
(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
CID 71711598
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate (CID 80548151) is ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate is CCOC(=O)/C=C/CNCCCN1CCOCC1.
What is the InChIKey of ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate?
The InChIKey is TXPRGYOWTLSVRE-HWKANZROSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-18-13(16)5-3-6-14-7-4-8-15-9-11-17-12-10-15/h3,5,14H,2,4,6-12H2,1H3/b5-3+.
What are the key properties of ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate?
ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate has a molecular weight of 256.35 g/mol, XLogP of 0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate is sourced from PubChem (CID 80548151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).