1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one

C21H31N3O2 — CID 120744650

IUPAC1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCCC1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H31N3O2/c1-2-8-20(25)24-12-7-6-11-19(24)21(26)23-14-17(13-22)18(15-23)16-9-4-3-5-10-16/h3-5,9-10,17-19H,2,6-8,11-15,22H2,1H3/t17-,18+,19?/m1/s1
InChIKeyGOPHPQWAIFXLJO-YTYFACEESA-N
MW357.50 g/mol
LogP2.37
Rot. Bonds5

About 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one

1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one (PubChem CID 120744650) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
PubChem CID120744650
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCCC1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H31N3O2/c1-2-8-20(25)24-12-7-6-11-19(24)21(26)23-14-17(13-22)18(15-23)16-9-4-3-5-10-16/h3-5,9-10,17-19H,2,6-8,11-15,22H2,1H3/t17-,18+,19?/m1/s1
InChIKeyGOPHPQWAIFXLJO-YTYFACEESA-N
XLogP2.37
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120745804
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride
CID 120743839
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
CID 120742855
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride
CID 120741964
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-3-yl]butan-1-one
CID 120749510
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 120741957
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120745667
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 120742989
1-(3-amino-4-phenylpiperidin-1-yl)butan-1-one
CID 165440593
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-pentoxyethanone;hydrochloride
CID 120743551
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzoylpiperidin-3-yl)methanone
CID 120743578
2-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-piperidin-1-ylethanone
CID 120744350

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one (CID 120744650) is 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCCC1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one?
The InChIKey is GOPHPQWAIFXLJO-YTYFACEESA-N. The full InChI is InChI=1S/C21H31N3O2/c1-2-8-20(25)24-12-7-6-11-19(24)21(26)23-14-17(13-22)18(15-23)16-9-4-3-5-10-16/h3-5,9-10,17-19H,2,6-8,11-15,22H2,1H3/t17-,18+,19?/m1/s1.
What are the key properties of 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one?
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one has a molecular weight of 357.50 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 120744650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).