1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one

C18H26FNO — CID 118486748

IUPAC1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)N1CCC[C@H]1Cc1ccc(F)cc1
InChIInChI=1S/C18H26FNO/c1-18(2,3)11-10-17(21)20-12-4-5-16(20)13-14-6-8-15(19)9-7-14/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m0/s1
InChIKeyVRDSZNYZEZURAX-INIZCTEOSA-N
MW291.41 g/mol
LogP4.19
Rot. Bonds4

About 1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one

1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one (PubChem CID 118486748) has the molecular formula C18H26FNO and a molecular weight of 291.41 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one
PubChem CID118486748
Molecular FormulaC18H26FNO
Molecular Weight291.41 g/mol
Exact Mass291.20
IUPAC Name1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)N1CCC[C@H]1Cc1ccc(F)cc1
InChIInChI=1S/C18H26FNO/c1-18(2,3)11-10-17(21)20-12-4-5-16(20)13-14-6-8-15(19)9-7-14/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m0/s1
InChIKeyVRDSZNYZEZURAX-INIZCTEOSA-N
XLogP4.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of 1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one (CID 118486748) is 1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)N1CCC[C@H]1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one?
The InChIKey is VRDSZNYZEZURAX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26FNO/c1-18(2,3)11-10-17(21)20-12-4-5-16(20)13-14-6-8-15(19)9-7-14/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one?
1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one has a molecular weight of 291.41 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 118486748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).