1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone

C20H30N2O2 — CID 120743470

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone
SMILESCC1CCCCC1OCC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H30N2O2/c1-15-7-5-6-10-19(15)24-14-20(23)22-12-17(11-21)18(13-22)16-8-3-2-4-9-16/h2-4,8-9,15,17-19H,5-7,10-14,21H2,1H3/t15?,17-,18+,19?/m1/s1
InChIKeyJISHJIDNIWOYAJ-BEVRRMAYSA-N
MW330.47 g/mol
LogP2.78
Rot. Bonds5

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone (PubChem CID 120743470) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone
PubChem CID120743470
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone
SMILESCC1CCCCC1OCC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H30N2O2/c1-15-7-5-6-10-19(15)24-14-20(23)22-12-17(11-21)18(13-22)16-8-3-2-4-9-16/h2-4,8-9,15,17-19H,5-7,10-14,21H2,1H3/t15?,17-,18+,19?/m1/s1
InChIKeyJISHJIDNIWOYAJ-BEVRRMAYSA-N
XLogP2.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 120742989
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-pentoxyethanone;hydrochloride
CID 120743551
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-cyclohexyloxyethanone;hydrochloride
CID 120747939
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 120745475
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 120744914
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-cyclohexylbutan-1-one
CID 120742717
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 120743237

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone (CID 120743470) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone is CC1CCCCC1OCC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone?
The InChIKey is JISHJIDNIWOYAJ-BEVRRMAYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-15-7-5-6-10-19(15)24-14-20(23)22-12-17(11-21)18(13-22)16-8-3-2-4-9-16/h2-4,8-9,15,17-19H,5-7,10-14,21H2,1H3/t15?,17-,18+,19?/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone has a molecular weight of 330.47 g/mol, XLogP of 2.78, 5 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-(2-methylcyclohexyl)oxyethanone is sourced from PubChem (CID 120743470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).