[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone

C12H15BrN2O2 — CID 81468954

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CC[C@@H](N)C2)c1
InChIInChI=1S/C12H15BrN2O2/c1-17-9-2-3-11(13)10(6-9)12(16)15-5-4-8(14)7-15/h2-3,6,8H,4-5,7,14H2,1H3/t8-/m1/s1
InChIKeyXVTZEJCQIMGTOM-MRVPVSSYSA-N
MW299.17 g/mol
LogP1.63
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone

[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone (PubChem CID 81468954) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
PubChem CID81468954
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CC[C@@H](N)C2)c1
InChIInChI=1S/C12H15BrN2O2/c1-17-9-2-3-11(13)10(6-9)12(16)15-5-4-8(14)7-15/h2-3,6,8H,4-5,7,14H2,1H3/t8-/m1/s1
InChIKeyXVTZEJCQIMGTOM-MRVPVSSYSA-N
XLogP1.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
CID 60630518
(2-bromo-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482586
(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584657
(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114682915
(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
CID 122151894
(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62085963
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 97354905
(2-bromo-5-methoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550754
1-(2-bromo-5-methoxybenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038523
(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585180
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119412128

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone (CID 81468954) is [(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone is COc1ccc(Br)c(C(=O)N2CC[C@@H](N)C2)c1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone?
The InChIKey is XVTZEJCQIMGTOM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-17-9-2-3-11(13)10(6-9)12(16)15-5-4-8(14)7-15/h2-3,6,8H,4-5,7,14H2,1H3/t8-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone?
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone has a molecular weight of 299.17 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone is sourced from PubChem (CID 81468954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).