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

C23H30N2O4 — CID 120742017

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c(OC)c1OC
InChIInChI=1S/C23H30N2O4/c1-27-20-11-9-17(22(28-2)23(20)29-3)10-12-21(26)25-14-18(13-24)19(15-25)16-7-5-4-6-8-16/h4-9,11,18-19H,10,12-15,24H2,1-3H3/t18-,19+/m1/s1
InChIKeyLKASGTIVWGFOJR-MOPGFXCFSA-N
MW398.50 g/mol
LogP2.85
Rot. Bonds8

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

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one (PubChem CID 120742017) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
PubChem CID120742017
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c(OC)c1OC
InChIInChI=1S/C23H30N2O4/c1-27-20-11-9-17(22(28-2)23(20)29-3)10-12-21(26)25-14-18(13-24)19(15-25)16-7-5-4-6-8-16/h4-9,11,18-19H,10,12-15,24H2,1-3H3/t18-,19+/m1/s1
InChIKeyLKASGTIVWGFOJR-MOPGFXCFSA-N
XLogP2.85
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride
CID 120742092
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 120743672
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 120743235
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2-methoxyphenyl)butan-1-one
CID 120744032
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one
CID 120745721
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120742100
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 120742335
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 120742447
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 120745475
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 120743157

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one (CID 120742017) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c(OC)c1OC.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The InChIKey is LKASGTIVWGFOJR-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-27-20-11-9-17(22(28-2)23(20)29-3)10-12-21(26)25-14-18(13-24)19(15-25)16-7-5-4-6-8-16/h4-9,11,18-19H,10,12-15,24H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one has a molecular weight of 398.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 120742017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).