1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone

C16H17BrN2O2 — CID 119411617

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
SMILESN[C@@H]1CCN(C(=O)COc2ccc3cc(Br)ccc3c2)C1
InChIInChI=1S/C16H17BrN2O2/c17-13-3-1-12-8-15(4-2-11(12)7-13)21-10-16(20)19-6-5-14(18)9-19/h1-4,7-8,14H,5-6,9-10,18H2/t14-/m1/s1
InChIKeyRLXQMYLIQRHMLT-CQSZACIVSA-N
MW349.23 g/mol
LogP2.54
Rot. Bonds3

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone (PubChem CID 119411617) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
PubChem CID119411617
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
SMILESN[C@@H]1CCN(C(=O)COc2ccc3cc(Br)ccc3c2)C1
InChIInChI=1S/C16H17BrN2O2/c17-13-3-1-12-8-15(4-2-11(12)7-13)21-10-16(20)19-6-5-14(18)9-19/h1-4,7-8,14H,5-6,9-10,18H2/t14-/m1/s1
InChIKeyRLXQMYLIQRHMLT-CQSZACIVSA-N
XLogP2.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119519137
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 124611230
7-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 119412010
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 51142094
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376
4-[2-(6-bromonaphthalen-2-yl)oxyacetyl]morpholine-2-carboxylic acid
CID 119238762
2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372711
1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 124628173
1-(4-aminopiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 82042591
1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031622
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 119485838
1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256117

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone (CID 119411617) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone is N[C@@H]1CCN(C(=O)COc2ccc3cc(Br)ccc3c2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone?
The InChIKey is RLXQMYLIQRHMLT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-13-3-1-12-8-15(4-2-11(12)7-13)21-10-16(20)19-6-5-14(18)9-19/h1-4,7-8,14H,5-6,9-10,18H2/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone has a molecular weight of 349.23 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone is sourced from PubChem (CID 119411617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).