1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C21H29FN2O2 — CID 71830200

IUPAC1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC(C(=O)N2CCCC2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C21H29FN2O2/c1-21(2,3)12-19(25)24-13-17(15-6-8-16(22)9-7-15)18(14-24)20(26)23-10-4-5-11-23/h6-9,17-18H,4-5,10-14H2,1-3H3
InChIKeyMHNARKXUJLHHQN-UHFFFAOYSA-N
MW360.47 g/mol
LogP3.43
Rot. Bonds3

About 1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 71830200) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID71830200
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC(C(=O)N2CCCC2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C21H29FN2O2/c1-21(2,3)12-19(25)24-13-17(15-6-8-16(22)9-7-15)18(14-24)20(26)23-10-4-5-11-23/h6-9,17-18H,4-5,10-14H2,1-3H3
InChIKeyMHNARKXUJLHHQN-UHFFFAOYSA-N
XLogP3.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 71830200) is 1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CC(C(=O)N2CCCC2)C(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is MHNARKXUJLHHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2/c1-21(2,3)12-19(25)24-13-17(15-6-8-16(22)9-7-15)18(14-24)20(26)23-10-4-5-11-23/h6-9,17-18H,4-5,10-14H2,1-3H3.
What are the key properties of 1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 360.47 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 71830200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).