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

C16H23ClN2O3 — CID 120742248

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2COCCO2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2O3.ClH/c17-8-13-9-18(16(19)15-11-20-6-7-21-15)10-14(13)12-4-2-1-3-5-12;/h1-5,13-15H,6-11,17H2;1H/t13-,14+,15?;/m1./s1
InChIKeyOGBIXIVJSJYDNU-LEEBFMFHSA-N
MW326.82 g/mol
LogP1.02
Rot. Bonds3

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride (PubChem CID 120742248) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride
PubChem CID120742248
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2COCCO2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2O3.ClH/c17-8-13-9-18(16(19)15-11-20-6-7-21-15)10-14(13)12-4-2-1-3-5-12;/h1-5,13-15H,6-11,17H2;1H/t13-,14+,15?;/m1./s1
InChIKeyOGBIXIVJSJYDNU-LEEBFMFHSA-N
XLogP1.02
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 120747151
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
[(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]-2-(oxan-4-yl)ethanone
CID 120743012
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120745667
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride
CID 120744511
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone;hydrochloride
CID 120744823
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone
CID 120741849
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 120745890
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
CID 120746010
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride (CID 120742248) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride is Cl.NC[C@@H]1CN(C(=O)C2COCCO2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride?
The InChIKey is OGBIXIVJSJYDNU-LEEBFMFHSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c17-8-13-9-18(16(19)15-11-20-6-7-21-15)10-14(13)12-4-2-1-3-5-12;/h1-5,13-15H,6-11,17H2;1H/t13-,14+,15?;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120742248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).