1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one

C16H24N2O — CID 120745319

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H24N2O/c1-3-12(2)16(19)18-10-14(9-17)15(11-18)13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11,17H2,1-2H3/t12?,14-,15+/m1/s1
InChIKeyHOTBCMHYWKWJOZ-UCWKZMIHSA-N
MW260.38 g/mol
LogP2.23
Rot. Bonds4

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one (PubChem CID 120745319) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one
PubChem CID120745319
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H24N2O/c1-3-12(2)16(19)18-10-14(9-17)15(11-18)13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11,17H2,1-2H3/t12?,14-,15+/m1/s1
InChIKeyHOTBCMHYWKWJOZ-UCWKZMIHSA-N
XLogP2.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one 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]-3-methoxy-2-methylpropan-1-one;hydrochloride
CID 120741892
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]-3-cyclopentyl-2-methylpropan-1-one;hydrochloride
CID 120745120
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 120746565
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[ethyl(methyl)amino]-2-phenylethanone
CID 120742291
1-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
CID 120742180
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-butan-2-yloxyphenyl)methanone
CID 120743458
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 120744456
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one (CID 120745319) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one?
The InChIKey is HOTBCMHYWKWJOZ-UCWKZMIHSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-12(2)16(19)18-10-14(9-17)15(11-18)13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11,17H2,1-2H3/t12?,14-,15+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 120745319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).