1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone

C18H26N2O2 — CID 120743012

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESNC[C@@H]1CN(C(=O)CC2CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H26N2O2/c19-11-16-12-20(13-17(16)15-4-2-1-3-5-15)18(21)10-14-6-8-22-9-7-14/h1-5,14,16-17H,6-13,19H2/t16-,17+/m1/s1
InChIKeyJQGJLZNEMJYOAG-SJORKVTESA-N
MW302.42 g/mol
LogP2.00
Rot. Bonds4

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 120743012) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID120743012
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESNC[C@@H]1CN(C(=O)CC2CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H26N2O2/c19-11-16-12-20(13-17(16)15-4-2-1-3-5-15)18(21)10-14-6-8-22-9-7-14/h1-5,14,16-17H,6-13,19H2/t16-,17+/m1/s1
InChIKeyJQGJLZNEMJYOAG-SJORKVTESA-N
XLogP2.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride
CID 120744035
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-cyclohexylbutan-1-one
CID 120742717
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
CID 120746010
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 120745997
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(oxolan-3-yl)propan-1-one;hydrochloride
CID 120748333
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide;hydrochloride
CID 120745404
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone
CID 120746141

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone (CID 120743012) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone is NC[C@@H]1CN(C(=O)CC2CCOCC2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is JQGJLZNEMJYOAG-SJORKVTESA-N. The full InChI is InChI=1S/C18H26N2O2/c19-11-16-12-20(13-17(16)15-4-2-1-3-5-15)18(21)10-14-6-8-22-9-7-14/h1-5,14,16-17H,6-13,19H2/t16-,17+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 302.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 120743012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).