4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile

C20H22N2O4 — CID 154795378

IUPAC4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
SMILESCOc1ccc(C(C)(O)C2CCCN2C(=O)c2cc(C#N)oc2C)cc1
InChIInChI=1S/C20H22N2O4/c1-13-17(11-16(12-21)26-13)19(23)22-10-4-5-18(22)20(2,24)14-6-8-15(25-3)9-7-14/h6-9,11,18,24H,4-5,10H2,1-3H3
InChIKeyOCMRGLPHPNJXQM-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.98
Rot. Bonds4

About 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile

4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile (PubChem CID 154795378) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile.

Molecular Properties

Compound Name4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
PubChem CID154795378
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
SMILESCOc1ccc(C(C)(O)C2CCCN2C(=O)c2cc(C#N)oc2C)cc1
InChIInChI=1S/C20H22N2O4/c1-13-17(11-16(12-21)26-13)19(23)22-10-4-5-18(22)20(2,24)14-6-8-15(25-3)9-7-14/h6-9,11,18,24H,4-5,10H2,1-3H3
InChIKeyOCMRGLPHPNJXQM-UHFFFAOYSA-N
XLogP2.98
TPSA86.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 128999183
4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
CID 124890510
(2-chlorofuran-3-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 129007482
(2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 128994946
furan-2-yl-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 128974674
[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128974683
(4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 128974712
[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]-(2-propyl-1,3-oxazol-4-yl)methanone
CID 167887230
1-(4-methoxyphenyl)-1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]ethanol
CID 154751343
(2R)-2-[(1R)-1-hydroxy-1-(4-methoxyphenyl)ethyl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 97088441
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol
CID 128974507
(2,5-dimethylfuran-3-yl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72859171

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile?
The IUPAC name of 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile (CID 154795378) is 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile.
What is the SMILES notation for 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile?
The canonical SMILES for 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile is COc1ccc(C(C)(O)C2CCCN2C(=O)c2cc(C#N)oc2C)cc1.
What is the InChIKey of 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile?
The InChIKey is OCMRGLPHPNJXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-17(11-16(12-21)26-13)19(23)22-10-4-5-18(22)20(2,24)14-6-8-15(25-3)9-7-14/h6-9,11,18,24H,4-5,10H2,1-3H3.
What are the key properties of 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile?
4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile is sourced from PubChem (CID 154795378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).