[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride

C20H22BrClN2O — CID 120748607

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)C2(c3ccc(Br)cc3)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H21BrN2O.ClH/c21-16-8-6-15(7-9-16)20(10-11-20)19(24)23-12-17(18(22)13-23)14-4-2-1-3-5-14;/h1-9,17-18H,10-13,22H2;1H/t17-,18+;/m0./s1
InChIKeyTWORUACGUVSARY-CJRXIRLBSA-N
MW421.77 g/mol
LogP3.86
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride (PubChem CID 120748607) has the molecular formula C20H22BrClN2O and a molecular weight of 421.77 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
PubChem CID120748607
Molecular FormulaC20H22BrClN2O
Molecular Weight421.77 g/mol
Exact Mass420.06
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)C2(c3ccc(Br)cc3)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H21BrN2O.ClH/c21-16-8-6-15(7-9-16)20(10-11-20)19(24)23-12-17(18(22)13-23)14-4-2-1-3-5-14;/h1-9,17-18H,10-13,22H2;1H/t17-,18+;/m0./s1
InChIKeyTWORUACGUVSARY-CJRXIRLBSA-N
XLogP3.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.77
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone
CID 66662384
1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 120750065
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120749541
(4-aminopiperidin-1-yl)-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 119375609
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(4-fluorophenyl)cyclopentyl]methanone
CID 120743266
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylcyclopropyl)methanone
CID 120748870
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromophenoxy)propan-1-one
CID 120749772
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride
CID 120747893
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride
CID 120745672
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone;hydrochloride
CID 120743069
2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid
CID 116680869
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)methanone;hydrochloride
CID 120747239

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride (CID 120748607) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)C2(c3ccc(Br)cc3)CC2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride?
The InChIKey is TWORUACGUVSARY-CJRXIRLBSA-N. The full InChI is InChI=1S/C20H21BrN2O.ClH/c21-16-8-6-15(7-9-16)20(10-11-20)19(24)23-12-17(18(22)13-23)14-4-2-1-3-5-14;/h1-9,17-18H,10-13,22H2;1H/t17-,18+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride has a molecular weight of 421.77 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride is sourced from PubChem (CID 120748607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).