(E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine

C15H19NO6 — CID 70454058

IUPAC(E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine
SMILESCO[C@H]1CNC[C@@H]1Oc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H15NO2.C4H4O4/c1-13-10-7-12-8-11(10)14-9-5-3-2-4-6-9;5-3(6)1-2-4(7)8/h2-6,10-12H,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,11-;/m0./s1
InChIKeyMOAJANUWVDXXRK-WVZHPLPPSA-N
MW309.32 g/mol
LogP0.76
Rot. Bonds5

About (E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine

(E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine (PubChem CID 70454058) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine
PubChem CID70454058
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name(E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine
SMILESCO[C@H]1CNC[C@@H]1Oc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H15NO2.C4H4O4/c1-13-10-7-12-8-11(10)14-9-5-3-2-4-6-9;5-3(6)1-2-4(7)8/h2-6,10-12H,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,11-;/m0./s1
InChIKeyMOAJANUWVDXXRK-WVZHPLPPSA-N
XLogP0.76
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine?
The IUPAC name of (E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine (CID 70454058) is (E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine?
The canonical SMILES for (E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine is CO[C@H]1CNC[C@@H]1Oc1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine?
The InChIKey is MOAJANUWVDXXRK-WVZHPLPPSA-N. The full InChI is InChI=1S/C11H15NO2.C4H4O4/c1-13-10-7-12-8-11(10)14-9-5-3-2-4-6-9;5-3(6)1-2-4(7)8/h2-6,10-12H,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,11-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine?
(E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine has a molecular weight of 309.32 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine is sourced from PubChem (CID 70454058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).