[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride

C12H16BrClN2O — CID 119934451

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
SMILESCc1c(Br)cccc1C(=O)N1CC[C@H](N)C1.Cl
InChIInChI=1S/C12H15BrN2O.ClH/c1-8-10(3-2-4-11(8)13)12(16)15-6-5-9(14)7-15;/h2-4,9H,5-7,14H2,1H3;1H/t9-;/m0./s1
InChIKeyLBKKAHWRUDUIKG-FVGYRXGTSA-N
MW319.63 g/mol
LogP2.35
Rot. Bonds1

About [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride

[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride (PubChem CID 119934451) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
PubChem CID119934451
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
SMILESCc1c(Br)cccc1C(=O)N1CC[C@H](N)C1.Cl
InChIInChI=1S/C12H15BrN2O.ClH/c1-8-10(3-2-4-11(8)13)12(16)15-6-5-9(14)7-15;/h2-4,9H,5-7,14H2,1H3;1H/t9-;/m0./s1
InChIKeyLBKKAHWRUDUIKG-FVGYRXGTSA-N
XLogP2.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 97054377
(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533814
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 81125596
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786
[(3S)-3-aminopyrrolidin-1-yl]-(2-chlorophenyl)methanone;hydrochloride
CID 119934556
(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371650
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 120655547
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
[(3R)-3-aminopyrrolidin-1-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 119409169
(3-aminopyrrolidin-1-yl)-(2-bromo-5-methylthiophen-3-yl)methanone
CID 119482982

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride (CID 119934451) is [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride is Cc1c(Br)cccc1C(=O)N1CC[C@H](N)C1.Cl.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride?
The InChIKey is LBKKAHWRUDUIKG-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H15BrN2O.ClH/c1-8-10(3-2-4-11(8)13)12(16)15-6-5-9(14)7-15;/h2-4,9H,5-7,14H2,1H3;1H/t9-;/m0./s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride?
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride has a molecular weight of 319.63 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119934451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).