1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride

C20H30ClN3O2 — CID 120745804

IUPAC1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
SMILESCC(C)C(=O)N1CCCC1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-14(2)19(24)23-10-6-9-18(23)20(25)22-12-16(11-21)17(13-22)15-7-4-3-5-8-15;/h3-5,7-8,14,16-18H,6,9-13,21H2,1-2H3;1H/t16-,17+,18?;/m1./s1
InChIKeyAHGAEMFBCDCTCF-HHPOWCFNSA-N
MW379.93 g/mol
LogP2.26
Rot. Bonds4

About 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride

1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride (PubChem CID 120745804) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
PubChem CID120745804
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
SMILESCC(C)C(=O)N1CCCC1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-14(2)19(24)23-10-6-9-18(23)20(25)22-12-16(11-21)17(13-22)15-7-4-3-5-8-15;/h3-5,7-8,14,16-18H,6,9-13,21H2,1-2H3;1H/t16-,17+,18?;/m1./s1
InChIKeyAHGAEMFBCDCTCF-HHPOWCFNSA-N
XLogP2.26
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 120744650
[(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
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-cyclopentyl-2-methylpropan-1-one;hydrochloride
CID 120745120
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one
CID 120745319
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]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride
CID 120741964
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one
CID 120743124
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120749109
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride
CID 120741892
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzoylpiperidin-3-yl)methanone
CID 120743578
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 120758563

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride (CID 120745804) is 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride is CC(C)C(=O)N1CCCC1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride?
The InChIKey is AHGAEMFBCDCTCF-HHPOWCFNSA-N. The full InChI is InChI=1S/C20H29N3O2.ClH/c1-14(2)19(24)23-10-6-9-18(23)20(25)22-12-16(11-21)17(13-22)15-7-4-3-5-8-15;/h3-5,7-8,14,16-18H,6,9-13,21H2,1-2H3;1H/t16-,17+,18?;/m1./s1.
What are the key properties of 1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride?
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride has a molecular weight of 379.93 g/mol, XLogP of 2.26, 4 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]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 120745804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).