1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C20H29FN2O — CID 42863671

IUPAC1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(CN2CCCC2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C20H29FN2O/c1-20(2,3)19(24)23-13-16(12-22-10-4-5-11-22)18(14-23)15-6-8-17(21)9-7-15/h6-9,16,18H,4-5,10-14H2,1-3H3
InChIKeyWRRJLSUYBRKRHC-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.51
Rot. Bonds3

About 1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 42863671) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID42863671
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC Name1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(CN2CCCC2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C20H29FN2O/c1-20(2,3)19(24)23-13-16(12-22-10-4-5-11-22)18(14-23)15-6-8-17(21)9-7-15/h6-9,16,18H,4-5,10-14H2,1-3H3
InChIKeyWRRJLSUYBRKRHC-UHFFFAOYSA-N
XLogP3.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.51
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-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 42863671) is 1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC(CN2CCCC2)C(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WRRJLSUYBRKRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O/c1-20(2,3)19(24)23-13-16(12-22-10-4-5-11-22)18(14-23)15-6-8-17(21)9-7-15/h6-9,16,18H,4-5,10-14H2,1-3H3.
What are the key properties of 1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 332.46 g/mol, XLogP of 3.51, 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-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 42863671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).