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

C18H27ClN2O — CID 120744511

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride
SMILESCCC1(C)CC1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C18H26N2O.ClH/c1-3-18(2)9-16(18)17(21)20-11-14(10-19)15(12-20)13-7-5-4-6-8-13;/h4-8,14-16H,3,9-12,19H2,1-2H3;1H/t14-,15+,16?,18?;/m1./s1
InChIKeyJPFWTBVXXIMPAN-ZFGIDWPISA-N
MW322.88 g/mol
LogP3.05
Rot. Bonds4

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride (PubChem CID 120744511) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride
PubChem CID120744511
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride
SMILESCCC1(C)CC1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C18H26N2O.ClH/c1-3-18(2)9-16(18)17(21)20-11-14(10-19)15(12-20)13-7-5-4-6-8-13;/h4-8,14-16H,3,9-12,19H2,1-2H3;1H/t14-,15+,16?,18?;/m1./s1
InChIKeyJPFWTBVXXIMPAN-ZFGIDWPISA-N
XLogP3.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
CID 120742855
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one
CID 120745319
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride
CID 120743423
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120745667
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one
CID 120743124
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride (CID 120744511) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride is CCC1(C)CC1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride?
The InChIKey is JPFWTBVXXIMPAN-ZFGIDWPISA-N. The full InChI is InChI=1S/C18H26N2O.ClH/c1-3-18(2)9-16(18)17(21)20-11-14(10-19)15(12-20)13-7-5-4-6-8-13;/h4-8,14-16H,3,9-12,19H2,1-2H3;1H/t14-,15+,16?,18?;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride has a molecular weight of 322.88 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride is sourced from PubChem (CID 120744511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).