2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone

C20H30N2O3 — CID 98701473

IUPAC2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)N2CCC[C@H](C)C2)c(OC)c1
InChIInChI=1S/C20H30N2O3/c1-15-6-4-11-22(13-15)20(23)14-21-10-5-7-18(21)17-9-8-16(24-2)12-19(17)25-3/h8-9,12,15,18H,4-7,10-11,13-14H2,1-3H3/t15-,18-/m0/s1
InChIKeyAMXAOFYHCGDFQD-YJBOKZPZSA-N
MW346.47 g/mol
LogP3.10
Rot. Bonds5

About 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone

2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone (PubChem CID 98701473) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
PubChem CID98701473
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)N2CCC[C@H](C)C2)c(OC)c1
InChIInChI=1S/C20H30N2O3/c1-15-6-4-11-22(13-15)20(23)14-21-10-5-7-18(21)17-9-8-16(24-2)12-19(17)25-3/h8-9,12,15,18H,4-7,10-11,13-14H2,1-3H3/t15-,18-/m0/s1
InChIKeyAMXAOFYHCGDFQD-YJBOKZPZSA-N
XLogP3.10
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 46613529
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 40882275
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 31374630
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100849850
2-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8857011
2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8857019
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100848998
ethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
CID 129419871

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone (CID 98701473) is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone is COc1ccc([C@@H]2CCCN2CC(=O)N2CCC[C@H](C)C2)c(OC)c1.
What is the InChIKey of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is AMXAOFYHCGDFQD-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15-6-4-11-22(13-15)20(23)14-21-10-5-7-18(21)17-9-8-16(24-2)12-19(17)25-3/h8-9,12,15,18H,4-7,10-11,13-14H2,1-3H3/t15-,18-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 346.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 98701473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).