4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile

C17H22N2O3 — CID 97256345

IUPAC4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCC[C@@H]1CC[C@@H](C)N1C(=O)COc1ccc(C#N)cc1OC
InChIInChI=1S/C17H22N2O3/c1-4-14-7-5-12(2)19(14)17(20)11-22-15-8-6-13(10-18)9-16(15)21-3/h6,8-9,12,14H,4-5,7,11H2,1-3H3/t12-,14-/m1/s1
InChIKeyYCMINSXLBYNNLQ-TZMCWYRMSA-N
MW302.37 g/mol
LogP2.74
Rot. Bonds5

About 4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile

4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile (PubChem CID 97256345) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
PubChem CID97256345
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCC[C@@H]1CC[C@@H](C)N1C(=O)COc1ccc(C#N)cc1OC
InChIInChI=1S/C17H22N2O3/c1-4-14-7-5-12(2)19(14)17(20)11-22-15-8-6-13(10-18)9-16(15)21-3/h6,8-9,12,14H,4-5,7,11H2,1-3H3/t12-,14-/m1/s1
InChIKeyYCMINSXLBYNNLQ-TZMCWYRMSA-N
XLogP2.74
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 11901086
2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 83137794
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile
CID 86965897
2-(4-aminophenoxy)-1-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone
CID 83218230
3-chloro-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-5-methoxybenzonitrile
CID 7893254
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091
4-[2-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 136546599
4-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 94103263
4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 56796156
3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile
CID 51074220
N-carbamoyl-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 2492394

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile (CID 97256345) is 4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile is CC[C@@H]1CC[C@@H](C)N1C(=O)COc1ccc(C#N)cc1OC.
What is the InChIKey of 4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
The InChIKey is YCMINSXLBYNNLQ-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-14-7-5-12(2)19(14)17(20)11-22-15-8-6-13(10-18)9-16(15)21-3/h6,8-9,12,14H,4-5,7,11H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of 4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile has a molecular weight of 302.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 97256345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).