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

C20H31N3O — CID 120758563

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H31N3O/c1-16(20(24)22-11-7-2-3-8-12-22)23-14-18(13-21)19(15-23)17-9-5-4-6-10-17/h4-6,9-10,16,18-19H,2-3,7-8,11-15,21H2,1H3/t16?,18-,19+/m1/s1
InChIKeyKJWYMUBHFGDFQU-VITQDTLGSA-N
MW329.49 g/mol
LogP2.45
Rot. Bonds4

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

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one (PubChem CID 120758563) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
PubChem CID120758563
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H31N3O/c1-16(20(24)22-11-7-2-3-8-12-22)23-14-18(13-21)19(15-23)17-9-5-4-6-10-17/h4-6,9-10,16,18-19H,2-3,7-8,11-15,21H2,1H3/t16?,18-,19+/m1/s1
InChIKeyKJWYMUBHFGDFQU-VITQDTLGSA-N
XLogP2.45
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 120760507
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
CID 120759847
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide;hydrochloride
CID 120758550
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(cyclohexylmethyl)propanamide
CID 120758491
2-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-piperidin-1-ylethanone
CID 120744350
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one
CID 120745319
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1-phenylethyl)propanamide
CID 120758493
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one
CID 120743124
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-ethyl-N-phenylpropanamide
CID 120758926
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-ethyl-N-phenylpropanamide;hydrochloride
CID 120758925
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 120741957
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one (CID 120758563) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one is CC(C(=O)N1CCCCCC1)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one?
The InChIKey is KJWYMUBHFGDFQU-VITQDTLGSA-N. The full InChI is InChI=1S/C20H31N3O/c1-16(20(24)22-11-7-2-3-8-12-22)23-14-18(13-21)19(15-23)17-9-5-4-6-10-17/h4-6,9-10,16,18-19H,2-3,7-8,11-15,21H2,1H3/t16?,18-,19+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one has a molecular weight of 329.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 120758563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).