[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride

C11H13BrClFN2O — CID 119934528

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C11H12BrFN2O.ClH/c12-9-5-7(1-2-10(9)13)11(16)15-4-3-8(14)6-15;/h1-2,5,8H,3-4,6,14H2;1H/t8-;/m0./s1
InChIKeyVZXYVCQKYZEKED-QRPNPIFTSA-N
MW323.59 g/mol
LogP2.18
Rot. Bonds1

About [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride

[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride (PubChem CID 119934528) has the molecular formula C11H13BrClFN2O and a molecular weight of 323.59 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
PubChem CID119934528
Molecular FormulaC11H13BrClFN2O
Molecular Weight323.59 g/mol
Exact Mass321.99
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C11H12BrFN2O.ClH/c12-9-5-7(1-2-10(9)13)11(16)15-4-3-8(14)6-15;/h1-2,5,8H,3-4,6,14H2;1H/t8-;/m0./s1
InChIKeyVZXYVCQKYZEKED-QRPNPIFTSA-N
XLogP2.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.59
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-aminopiperidin-1-yl)-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119376292
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532
(3-bromo-4-fluorophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71922611
(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 176508133
(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027839
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 113356586
[(3R)-3-aminopyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 113282283
(3-bromo-4-fluorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103855477
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119934365
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119483089

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride (CID 119934528) is [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride is Cl.N[C@H]1CCN(C(=O)c2ccc(F)c(Br)c2)C1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride?
The InChIKey is VZXYVCQKYZEKED-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H12BrFN2O.ClH/c12-9-5-7(1-2-10(9)13)11(16)15-4-3-8(14)6-15;/h1-2,5,8H,3-4,6,14H2;1H/t8-;/m0./s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride?
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride has a molecular weight of 323.59 g/mol, XLogP of 2.18, 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-4-fluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119934528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).