[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride

C17H21ClN2O2 — CID 120744855

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride
SMILESCc1occc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C17H20N2O2.ClH/c1-12-15(7-8-21-12)17(20)19-10-14(9-18)16(11-19)13-5-3-2-4-6-13;/h2-8,14,16H,9-11,18H2,1H3;1H/t14-,16+;/m1./s1
InChIKeyMDFVPUHWISZDNU-XMZRARIVSA-N
MW320.82 g/mol
LogP2.82
Rot. Bonds3

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride (PubChem CID 120744855) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride
PubChem CID120744855
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride
SMILESCc1occc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C17H20N2O2.ClH/c1-12-15(7-8-21-12)17(20)19-10-14(9-18)16(11-19)13-5-3-2-4-6-13;/h2-8,14,16H,9-11,18H2,1H3;1H/t14-,16+;/m1./s1
InChIKeyMDFVPUHWISZDNU-XMZRARIVSA-N
XLogP2.82
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 120742923
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(furan-2-yl)methanone
CID 120742263
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzofuran-3-yl)methanone;hydrochloride
CID 120742995
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride
CID 120745692
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120742088
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(furan-3-yl)methanone
CID 120745387
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
CID 120745693
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 120742435
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride (CID 120744855) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride is Cc1occc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride?
The InChIKey is MDFVPUHWISZDNU-XMZRARIVSA-N. The full InChI is InChI=1S/C17H20N2O2.ClH/c1-12-15(7-8-21-12)17(20)19-10-14(9-18)16(11-19)13-5-3-2-4-6-13;/h2-8,14,16H,9-11,18H2,1H3;1H/t14-,16+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride has a molecular weight of 320.82 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride is sourced from PubChem (CID 120744855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).