(E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine

C21H22FNO5 — CID 68927708

IUPAC(E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine
SMILESFc1ccccc1-c1ccccc1CO[C@@H]1CCNC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H18FNO.C4H4O4/c18-17-8-4-3-7-16(17)15-6-2-1-5-13(15)12-20-14-9-10-19-11-14;5-3(6)1-2-4(7)8/h1-8,14,19H,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1
InChIKeyFMTSRENZIKCDPC-WZGZYPNHSA-N
MW387.41 g/mol
LogP3.08
Rot. Bonds6

About (E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine

(E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine (PubChem CID 68927708) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine
PubChem CID68927708
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name(E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine
SMILESFc1ccccc1-c1ccccc1CO[C@@H]1CCNC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H18FNO.C4H4O4/c18-17-8-4-3-7-16(17)15-6-2-1-5-13(15)12-20-14-9-10-19-11-14;5-3(6)1-2-4(7)8/h1-8,14,19H,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1
InChIKeyFMTSRENZIKCDPC-WZGZYPNHSA-N
XLogP3.08
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine
CID 68921762
(3S)-3-[(2-fluorophenyl)methoxy]pyrrolidine
CID 66520009
3-[(2-fluorophenyl)methoxy]pyrrolidine
CID 14497371
but-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine
CID 67831037
(E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile
CID 69137299
1-[4-[2-(pyrrolidin-3-yloxymethyl)phenyl]phenyl]ethanone
CID 68922925
2-[2-(piperidin-3-yloxymethyl)phenyl]acetic acid
CID 106939316
2-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]phenol
CID 68923378
2-[4-fluoro-2-(pyrrolidin-3-yloxymethyl)phenyl]phenol
CID 68923382
3-[[2-(4-methylphenyl)phenyl]methoxy]pyrrolidine
CID 68921724
3-[[2-(4-methylphenyl)phenyl]methoxy]pyrrolidine;hydrochloride
CID 68921723
3-[2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]pyridin-2-amine
CID 68927149

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine?
The IUPAC name of (E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine (CID 68927708) is (E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine?
The canonical SMILES for (E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine is Fc1ccccc1-c1ccccc1CO[C@@H]1CCNC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine?
The InChIKey is FMTSRENZIKCDPC-WZGZYPNHSA-N. The full InChI is InChI=1S/C17H18FNO.C4H4O4/c18-17-8-4-3-7-16(17)15-6-2-1-5-13(15)12-20-14-9-10-19-11-14;5-3(6)1-2-4(7)8/h1-8,14,19H,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine?
(E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine has a molecular weight of 387.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine is sourced from PubChem (CID 68927708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).