[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride

C18H20BrClN2O2 — CID 120747843

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride
SMILESCOc1cc(Br)ccc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C18H19BrN2O2.ClH/c1-23-17-9-13(19)7-8-14(17)18(22)21-10-15(16(20)11-21)12-5-3-2-4-6-12;/h2-9,15-16H,10-11,20H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyVTPZLEKSUQFSPH-IDVLALEDSA-N
MW411.73 g/mol
LogP3.45
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride (PubChem CID 120747843) has the molecular formula C18H20BrClN2O2 and a molecular weight of 411.73 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride
PubChem CID120747843
Molecular FormulaC18H20BrClN2O2
Molecular Weight411.73 g/mol
Exact Mass410.04
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride
SMILESCOc1cc(Br)ccc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C18H19BrN2O2.ClH/c1-23-17-9-13(19)7-8-14(17)18(22)21-10-15(16(20)11-21)12-5-3-2-4-6-12;/h2-9,15-16H,10-11,20H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyVTPZLEKSUQFSPH-IDVLALEDSA-N
XLogP3.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.73
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120749697
1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
CID 115368654
(4-bromo-2-methoxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 81344910
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide
CID 120747556
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 72903633
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868
(2-methoxyphenyl)-(3-methyl-4-phenylpyrrolidin-1-yl)methanone
CID 110868744
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 120743157
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120749957
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 120748052
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120748171

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride (CID 120747843) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride is COc1cc(Br)ccc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride?
The InChIKey is VTPZLEKSUQFSPH-IDVLALEDSA-N. The full InChI is InChI=1S/C18H19BrN2O2.ClH/c1-23-17-9-13(19)7-8-14(17)18(22)21-10-15(16(20)11-21)12-5-3-2-4-6-12;/h2-9,15-16H,10-11,20H2,1H3;1H/t15-,16+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride has a molecular weight of 411.73 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 120747843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).