1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone

C20H30N2O2 — CID 100848998

IUPAC1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C20H30N2O2/c1-15-11-16(2)13-22(12-15)20(23)14-21-10-4-5-19(21)17-6-8-18(24-3)9-7-17/h6-9,15-16,19H,4-5,10-14H2,1-3H3/t15-,16+,19-/m0/s1
InChIKeyQNYBZRXTHHOAFH-FCEWJHQRSA-N
MW330.47 g/mol
LogP3.34
Rot. Bonds4

About 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 100848998) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID100848998
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C20H30N2O2/c1-15-11-16(2)13-22(12-15)20(23)14-21-10-4-5-19(21)17-6-8-18(24-3)9-7-17/h6-9,15-16,19H,4-5,10-14H2,1-3H3/t15-,16+,19-/m0/s1
InChIKeyQNYBZRXTHHOAFH-FCEWJHQRSA-N
XLogP3.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100849850
2-[2-[4-(4-methoxyphenoxy)phenyl]pyrrolidin-1-yl]acetic acid
CID 24845352
2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 26514387
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 98701473
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-propylacetamide
CID 47117656
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 124776383
2-[(2S)-4-acetyl-2-(4-methoxyphenyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 124969488
N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide
CID 41118319
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
N,N-dibutyl-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 174948159
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 42919745

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 100848998) is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc([C@@H]2CCCN2CC(=O)N2C[C@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is QNYBZRXTHHOAFH-FCEWJHQRSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-15-11-16(2)13-22(12-15)20(23)14-21-10-4-5-19(21)17-6-8-18(24-3)9-7-17/h6-9,15-16,19H,4-5,10-14H2,1-3H3/t15-,16+,19-/m0/s1.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 330.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 100848998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).