but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine

C21H21F2NO5 — CID 68921762

IUPACbut-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine
SMILESFc1ccc(-c2ccccc2CO[C@@H]2CCNC2)c(F)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H17F2NO.C4H4O4/c18-13-5-6-16(17(19)9-13)15-4-2-1-3-12(15)11-21-14-7-8-20-10-14;5-3(6)1-2-4(7)8/h1-6,9,14,20H,7-8,10-11H2;1-2H,(H,5,6)(H,7,8)/t14-;/m1./s1
InChIKeyVXVRZMHMSSJNJK-PFEQFJNWSA-N
MW405.40 g/mol
LogP3.22
Rot. Bonds6

About but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine

but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine (PubChem CID 68921762) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine.

Molecular Properties

Compound Namebut-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine
PubChem CID68921762
Molecular FormulaC21H21F2NO5
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Namebut-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine
SMILESFc1ccc(-c2ccccc2CO[C@@H]2CCNC2)c(F)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H17F2NO.C4H4O4/c18-13-5-6-16(17(19)9-13)15-4-2-1-3-12(15)11-21-14-7-8-20-10-14;5-3(6)1-2-4(7)8/h1-6,9,14,20H,7-8,10-11H2;1-2H,(H,5,6)(H,7,8)/t14-;/m1./s1
InChIKeyVXVRZMHMSSJNJK-PFEQFJNWSA-N
XLogP3.22
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.22
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

(E)-but-2-enedioic acid;(3R)-3-[[2-(2-fluorophenyl)phenyl]methoxy]pyrrolidine
CID 68927708
2-[4-fluoro-2-(pyrrolidin-3-yloxymethyl)phenyl]phenol
CID 68923382
2-[4-fluoro-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]phenol
CID 68923378
3-[(2,4-difluorophenyl)methoxy]pyrrolidine
CID 56831227
2-(2,4-difluorophenyl)-3-(pyrrolidin-3-yloxymethyl)pyridine
CID 68927938
(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
3-[[2-(4-methylphenyl)phenyl]methoxy]pyrrolidine
CID 68921724
(3S)-3-[[2-(3,4-dimethylphenyl)-5-fluorophenyl]methoxy]pyrrolidine
CID 68927392

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine?
The IUPAC name of but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine (CID 68921762) is but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine.
What is the SMILES notation for but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine?
The canonical SMILES for but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine is Fc1ccc(-c2ccccc2CO[C@@H]2CCNC2)c(F)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine?
The InChIKey is VXVRZMHMSSJNJK-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H17F2NO.C4H4O4/c18-13-5-6-16(17(19)9-13)15-4-2-1-3-12(15)11-21-14-7-8-20-10-14;5-3(6)1-2-4(7)8/h1-6,9,14,20H,7-8,10-11H2;1-2H,(H,5,6)(H,7,8)/t14-;/m1./s1.
What are the key properties of but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine?
but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine has a molecular weight of 405.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(3R)-3-[[2-(2,4-difluorophenyl)phenyl]methoxy]pyrrolidine is sourced from PubChem (CID 68921762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).