3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile

C20H20N2O3 — CID 91943004

IUPAC3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccco1)C(=O)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C20H20N2O3/c21-12-18(11-19-7-4-10-25-19)20(23)22-9-8-17(13-22)15-24-14-16-5-2-1-3-6-16/h1-7,10-11,17H,8-9,13-15H2
InChIKeyCXIYGALFKIOEGR-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.25
Rot. Bonds6

About 3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile

3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile (PubChem CID 91943004) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile
PubChem CID91943004
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccco1)C(=O)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C20H20N2O3/c21-12-18(11-19-7-4-10-25-19)20(23)22-9-8-17(13-22)15-24-14-16-5-2-1-3-6-16/h1-7,10-11,17H,8-9,13-15H2
InChIKeyCXIYGALFKIOEGR-UHFFFAOYSA-N
XLogP3.25
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
(E)-3-(furan-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 6293394
cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125132640
[(1S,2R)-2-aminocyclopentyl]-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 124699470
4-[3-oxo-3-[(3S)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702768
4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702763
5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119186829
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119336604
2-amino-3-methoxy-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 120991036
2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 111540560
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-piperidin-2-ylmethanone
CID 119336588

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of 3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile (CID 91943004) is 3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for 3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for 3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile is N#CC(=Cc1ccco1)C(=O)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of 3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile?
The InChIKey is CXIYGALFKIOEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c21-12-18(11-19-7-4-10-25-19)20(23)22-9-8-17(13-22)15-24-14-16-5-2-1-3-6-16/h1-7,10-11,17H,8-9,13-15H2.
What are the key properties of 3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile?
3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile has a molecular weight of 336.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 91943004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).