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

C19H28N2O4 — CID 100842235

IUPAC1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CN2CCO[C@@H](C)C2)c(OC)c1
InChIInChI=1S/C19H28N2O4/c1-14-12-20(9-10-25-14)13-19(22)21-8-4-5-17(21)16-7-6-15(23-2)11-18(16)24-3/h6-7,11,14,17H,4-5,8-10,12-13H2,1-3H3/t14-,17-/m0/s1
InChIKeyRDARACFJIDDJBS-YOEHRIQHSA-N
MW348.44 g/mol
LogP2.09
Rot. Bonds5

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

1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone (PubChem CID 100842235) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone
PubChem CID100842235
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CN2CCO[C@@H](C)C2)c(OC)c1
InChIInChI=1S/C19H28N2O4/c1-14-12-20(9-10-25-14)13-19(22)21-8-4-5-17(21)16-7-6-15(23-2)11-18(16)24-3/h6-7,11,14,17H,4-5,8-10,12-13H2,1-3H3/t14-,17-/m0/s1
InChIKeyRDARACFJIDDJBS-YOEHRIQHSA-N
XLogP2.09
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 60503715
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)propan-1-one
CID 124879737
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(3-methyl-2,3-dihydroindol-1-yl)ethanone
CID 78900165
2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 30829822
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 46636671
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46411403
4-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120587380
2-[(2R)-2-methylmorpholin-4-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 124737947

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone (CID 100842235) is 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone is COc1ccc([C@@H]2CCCN2C(=O)CN2CCO[C@@H](C)C2)c(OC)c1.
What is the InChIKey of 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone?
The InChIKey is RDARACFJIDDJBS-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-14-12-20(9-10-25-14)13-19(22)21-8-4-5-17(21)16-7-6-15(23-2)11-18(16)24-3/h6-7,11,14,17H,4-5,8-10,12-13H2,1-3H3/t14-,17-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone?
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone has a molecular weight of 348.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone is sourced from PubChem (CID 100842235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).