1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride

C16H24BrClN2O3 — CID 119409776

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride
SMILESCCOc1cc(Br)c(CC(=O)N2CC[C@@H](N)C2)cc1OCC.Cl
InChIInChI=1S/C16H23BrN2O3.ClH/c1-3-21-14-7-11(13(17)9-15(14)22-4-2)8-16(20)19-6-5-12(18)10-19;/h7,9,12H,3-6,8,10,18H2,1-2H3;1H/t12-;/m1./s1
InChIKeyCBAZKMCYOKGGLR-UTONKHPSSA-N
MW407.74 g/mol
LogP2.77
Rot. Bonds6

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride (PubChem CID 119409776) has the molecular formula C16H24BrClN2O3 and a molecular weight of 407.74 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride
PubChem CID119409776
Molecular FormulaC16H24BrClN2O3
Molecular Weight407.74 g/mol
Exact Mass406.07
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride
SMILESCCOc1cc(Br)c(CC(=O)N2CC[C@@H](N)C2)cc1OCC.Cl
InChIInChI=1S/C16H23BrN2O3.ClH/c1-3-21-14-7-11(13(17)9-15(14)22-4-2)8-16(20)19-6-5-12(18)10-19;/h7,9,12H,3-6,8,10,18H2,1-2H3;1H/t12-;/m1./s1
InChIKeyCBAZKMCYOKGGLR-UTONKHPSSA-N
XLogP2.77
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.74
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4,5-diethoxyphenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119400587
1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
CID 170456758
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119409785
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
CID 176516000
[(3R)-3-aminopyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone
CID 119412089
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119412512
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride
CID 176516407
1-(3-aminopiperidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone;hydrochloride
CID 176516116
[(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride
CID 119413073

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride (CID 119409776) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride is CCOc1cc(Br)c(CC(=O)N2CC[C@@H](N)C2)cc1OCC.Cl.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride?
The InChIKey is CBAZKMCYOKGGLR-UTONKHPSSA-N. The full InChI is InChI=1S/C16H23BrN2O3.ClH/c1-3-21-14-7-11(13(17)9-15(14)22-4-2)8-16(20)19-6-5-12(18)10-19;/h7,9,12H,3-6,8,10,18H2,1-2H3;1H/t12-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride has a molecular weight of 407.74 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 119409776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).