1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione

C24H28N2O2 — CID 120744822

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
SMILESNC[C@@H]1CN(C(=O)CCC(=O)c2ccc3c(c2)CCC3)C[C@H]1c1ccccc1
InChIInChI=1S/C24H28N2O2/c25-14-21-15-26(16-22(21)18-5-2-1-3-6-18)24(28)12-11-23(27)20-10-9-17-7-4-8-19(17)13-20/h1-3,5-6,9-10,13,21-22H,4,7-8,11-12,14-16,25H2/t21-,22+/m1/s1
InChIKeyUDIXGCXRSBIFDE-YADHBBJMSA-N
MW376.50 g/mol
LogP3.34
Rot. Bonds6

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione (PubChem CID 120744822) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
PubChem CID120744822
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
SMILESNC[C@@H]1CN(C(=O)CCC(=O)c2ccc3c(c2)CCC3)C[C@H]1c1ccccc1
InChIInChI=1S/C24H28N2O2/c25-14-21-15-26(16-22(21)18-5-2-1-3-6-18)24(28)12-11-23(27)20-10-9-17-7-4-8-19(17)13-20/h1-3,5-6,9-10,13,21-22H,4,7-8,11-12,14-16,25H2/t21-,22+/m1/s1
InChIKeyUDIXGCXRSBIFDE-YADHBBJMSA-N
XLogP3.34
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride
CID 120743715
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione;hydrochloride
CID 120744371
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120742100
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 120742944
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
CID 120743782
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
CID 120744202
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanone;hydrochloride
CID 120744335
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 120748674
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,3-dihydro-1H-inden-4-yl)methanone
CID 120745755
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
1-[4-(aminomethyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119423982

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione (CID 120744822) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione is NC[C@@H]1CN(C(=O)CCC(=O)c2ccc3c(c2)CCC3)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione?
The InChIKey is UDIXGCXRSBIFDE-YADHBBJMSA-N. The full InChI is InChI=1S/C24H28N2O2/c25-14-21-15-26(16-22(21)18-5-2-1-3-6-18)24(28)12-11-23(27)20-10-9-17-7-4-8-19(17)13-20/h1-3,5-6,9-10,13,21-22H,4,7-8,11-12,14-16,25H2/t21-,22+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione has a molecular weight of 376.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione is sourced from PubChem (CID 120744822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).