1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione

C20H22N2O2 — CID 119411621

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione
SMILESN[C@@H]1CCN(C(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C20H22N2O2/c21-18-12-13-22(14-18)20(24)11-10-19(23)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18H,10-14,21H2/t18-/m1/s1
InChIKeyZRHUBQCCPGRROU-GOSISDBHSA-N
MW322.41 g/mol
LogP2.88
Rot. Bonds5

About 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione

1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione (PubChem CID 119411621) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione
PubChem CID119411621
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione
SMILESN[C@@H]1CCN(C(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C20H22N2O2/c21-18-12-13-22(14-18)20(24)11-10-19(23)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18H,10-14,21H2/t18-/m1/s1
InChIKeyZRHUBQCCPGRROU-GOSISDBHSA-N
XLogP2.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione
CID 119412248
1-(4-ethylpiperazin-1-yl)-4-(4-phenylphenyl)butane-1,4-dione
CID 71102379
1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119409157
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119410911
1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 119381396
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride
CID 119409422
(3-aminopiperidin-1-yl)-(4-phenylphenyl)methanone;hydrochloride
CID 119381362
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-phenylbutane-1,4-dione
CID 120816946
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119410321
1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione
CID 119377036

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione (CID 119411621) is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione is N[C@@H]1CCN(C(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione?
The InChIKey is ZRHUBQCCPGRROU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O2/c21-18-12-13-22(14-18)20(24)11-10-19(23)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18H,10-14,21H2/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione?
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione has a molecular weight of 322.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione is sourced from PubChem (CID 119411621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).