[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone

C12H15BrN2O — CID 81470129

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
SMILESCc1cc(Br)ccc1C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C12H15BrN2O/c1-8-6-9(13)2-3-11(8)12(16)15-5-4-10(14)7-15/h2-3,6,10H,4-5,7,14H2,1H3/t10-/m1/s1
InChIKeyCBWKJRUUVWBORU-SNVBAGLBSA-N
MW283.17 g/mol
LogP1.93
Rot. Bonds1

About [(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone

[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone (PubChem CID 81470129) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
PubChem CID81470129
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
SMILESCc1cc(Br)ccc1C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C12H15BrN2O/c1-8-6-9(13)2-3-11(8)12(16)15-5-4-10(14)7-15/h2-3,6,10H,4-5,7,14H2,1H3/t10-/m1/s1
InChIKeyCBWKJRUUVWBORU-SNVBAGLBSA-N
XLogP1.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-aminopyrrolidin-1-yl)-(4-bromo-2-chlorophenyl)methanone
CID 62068423
(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 69150661
(4-bromo-2-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43630038
[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333170
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
(3-aminopyrrolidin-1-yl)-(4-bromo-2-propan-2-yloxyphenyl)methanone
CID 119482640
(4-bromo-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43630039
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride
CID 119518483
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
(3-aminopyrrolidin-1-yl)-(2-bromo-5-methylthiophen-3-yl)methanone
CID 119482982
[2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(4-bromophenyl)methanone
CID 126776764
(4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56826294

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone (CID 81470129) is [(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone is Cc1cc(Br)ccc1C(=O)N1CC[C@@H](N)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone?
The InChIKey is CBWKJRUUVWBORU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-8-6-9(13)2-3-11(8)12(16)15-5-4-10(14)7-15/h2-3,6,10H,4-5,7,14H2,1H3/t10-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone?
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone has a molecular weight of 283.17 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone is sourced from PubChem (CID 81470129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).