1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

C15H22N2O4 — CID 119412512

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CC[C@@H](N)C2)cc(OC)c1OC
InChIInChI=1S/C15H22N2O4/c1-19-12-6-10(7-13(20-2)15(12)21-3)8-14(18)17-5-4-11(16)9-17/h6-7,11H,4-5,8-9,16H2,1-3H3/t11-/m1/s1
InChIKeyXOJKELHCEVANCH-LLVKDONJSA-N
MW294.35 g/mol
LogP0.81
Rot. Bonds5

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 119412512) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID119412512
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CC[C@@H](N)C2)cc(OC)c1OC
InChIInChI=1S/C15H22N2O4/c1-19-12-6-10(7-13(20-2)15(12)21-3)8-14(18)17-5-4-11(16)9-17/h6-7,11H,4-5,8-9,16H2,1-3H3/t11-/m1/s1
InChIKeyXOJKELHCEVANCH-LLVKDONJSA-N
XLogP0.81
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119541516
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119397988
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 119638403
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 120996197
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride
CID 176516407
1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 133129821
2-methyl-4-[(3R)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136673377
1-(3-aminopyrrolidin-1-yl)-2-(5-methyl-1H-pyrrol-3-yl)ethanone
CID 112530754
1-(3-aminopiperidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone;hydrochloride
CID 176516116

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (CID 119412512) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(CC(=O)N2CC[C@@H](N)C2)cc(OC)c1OC.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is XOJKELHCEVANCH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-19-12-6-10(7-13(20-2)15(12)21-3)8-14(18)17-5-4-11(16)9-17/h6-7,11H,4-5,8-9,16H2,1-3H3/t11-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 294.35 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 119412512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).