(E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

C19H26N2O2 — CID 166318709

IUPAC(E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESCOc1cccc(C2CCCN2C(=O)/C=C/CN2CCCC2)c1
InChIInChI=1S/C19H26N2O2/c1-23-17-8-4-7-16(15-17)18-9-5-14-21(18)19(22)10-6-13-20-11-2-3-12-20/h4,6-8,10,15,18H,2-3,5,9,11-14H2,1H3/b10-6+
InChIKeyLVZBBPJFCVJLMM-UXBLZVDNSA-N
MW314.43 g/mol
LogP3.01
Rot. Bonds5

About (E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

(E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 166318709) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID166318709
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESCOc1cccc(C2CCCN2C(=O)/C=C/CN2CCCC2)c1
InChIInChI=1S/C19H26N2O2/c1-23-17-8-4-7-16(15-17)18-9-5-14-21(18)19(22)10-6-13-20-11-2-3-12-20/h4,6-8,10,15,18H,2-3,5,9,11-14H2,1H3/b10-6+
InChIKeyLVZBBPJFCVJLMM-UXBLZVDNSA-N
XLogP3.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 52556394
cyclopropyl-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 55526600
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 51688220
1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 24613723
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119700020
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 104913273
[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 95715803
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
2-amino-3-methoxy-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120984555

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (CID 166318709) is (E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is COc1cccc(C2CCCN2C(=O)/C=C/CN2CCCC2)c1.
What is the InChIKey of (E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is LVZBBPJFCVJLMM-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-23-17-8-4-7-16(15-17)18-9-5-14-21(18)19(22)10-6-13-20-11-2-3-12-20/h4,6-8,10,15,18H,2-3,5,9,11-14H2,1H3/b10-6+.
What are the key properties of (E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
(E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 314.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 166318709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).