ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate

C17H22N2O4 — CID 94163940

IUPACethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)N2CCO[C@H](C)C2)cc1
InChIInChI=1S/C17H22N2O4/c1-3-22-16(20)9-6-14-4-7-15(8-5-14)18-17(21)19-10-11-23-13(2)12-19/h4-9,13H,3,10-12H2,1-2H3,(H,18,21)/b9-6+/t13-/m1/s1
InChIKeyZAFNKAORMGGXSO-YSKGHYERSA-N
MW318.37 g/mol
LogP2.52
Rot. Bonds4

About ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate (PubChem CID 94163940) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate
PubChem CID94163940
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)N2CCO[C@H](C)C2)cc1
InChIInChI=1S/C17H22N2O4/c1-3-22-16(20)9-6-14-4-7-15(8-5-14)18-17(21)19-10-11-23-13(2)12-19/h4-9,13H,3,10-12H2,1-2H3,(H,18,21)/b9-6+/t13-/m1/s1
InChIKeyZAFNKAORMGGXSO-YSKGHYERSA-N
XLogP2.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate (CID 94163940) is ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)N2CCO[C@H](C)C2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is ZAFNKAORMGGXSO-YSKGHYERSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-22-16(20)9-6-14-4-7-15(8-5-14)18-17(21)19-10-11-23-13(2)12-19/h4-9,13H,3,10-12H2,1-2H3,(H,18,21)/b9-6+/t13-/m1/s1.
What are the key properties of ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 94163940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).