[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride

C19H23Cl2N3O — CID 120749345

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(C(=O)c2ccc(C3CC3)cn2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21N3O.2ClH/c20-17-12-22(11-16(17)14-4-2-1-3-5-14)19(23)18-9-8-15(10-21-18)13-6-7-13;;/h1-5,8-10,13,16-17H,6-7,11-12,20H2;2*1H/t16-,17+;;/m0../s1
InChIKeySBEBFCLORUPYIU-UXHRTOHASA-N
MW380.32 g/mol
LogP3.37
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride (PubChem CID 120749345) has the molecular formula C19H23Cl2N3O and a molecular weight of 380.32 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride
PubChem CID120749345
Molecular FormulaC19H23Cl2N3O
Molecular Weight380.32 g/mol
Exact Mass379.12
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CN(C(=O)c2ccc(C3CC3)cn2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21N3O.2ClH/c20-17-12-22(11-16(17)14-4-2-1-3-5-14)19(23)18-9-8-15(10-21-18)13-6-7-13;;/h1-5,8-10,13,16-17H,6-7,11-12,20H2;2*1H/t16-,17+;;/m0../s1
InChIKeySBEBFCLORUPYIU-UXHRTOHASA-N
XLogP3.37
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120746588
(5-amino-2-pyridinyl)-(4-phenylpiperidin-1-yl)methanone
CID 81310359
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 120748509
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone;hydrochloride
CID 120746910
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120749355
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120749957
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120749551
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyridine-2-carboxamide;hydrochloride
CID 120744615
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 120747957

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride (CID 120749345) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride is Cl.Cl.N[C@@H]1CN(C(=O)c2ccc(C3CC3)cn2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride?
The InChIKey is SBEBFCLORUPYIU-UXHRTOHASA-N. The full InChI is InChI=1S/C19H21N3O.2ClH/c20-17-12-22(11-16(17)14-4-2-1-3-5-14)19(23)18-9-8-15(10-21-18)13-6-7-13;;/h1-5,8-10,13,16-17H,6-7,11-12,20H2;2*1H/t16-,17+;;/m0../s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride has a molecular weight of 380.32 g/mol, XLogP of 3.37, 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]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 120749345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).