1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one

C15H19ClFNO — CID 59670665

IUPAC1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@H]1CNC[C@@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C15H19ClFNO/c1-15(2,3)14(19)12-8-18-7-11(12)10-5-4-9(16)6-13(10)17/h4-6,11-12,18H,7-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyPSLAAHHSDFZPMV-NEPJUHHUSA-N
MW283.77 g/mol
LogP3.40
Rot. Bonds2

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

1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 59670665) has the molecular formula C15H19ClFNO and a molecular weight of 283.77 g/mol. Its IUPAC name is 1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one
PubChem CID59670665
Molecular FormulaC15H19ClFNO
Molecular Weight283.77 g/mol
Exact Mass283.11
IUPAC Name1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@H]1CNC[C@@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C15H19ClFNO/c1-15(2,3)14(19)12-8-18-7-11(12)10-5-4-9(16)6-13(10)17/h4-6,11-12,18H,7-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyPSLAAHHSDFZPMV-NEPJUHHUSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.77
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one (CID 59670665) is 1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@H]1CNC[C@@H]1c1ccc(Cl)cc1F.
What is the InChIKey of 1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PSLAAHHSDFZPMV-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19ClFNO/c1-15(2,3)14(19)12-8-18-7-11(12)10-5-4-9(16)6-13(10)17/h4-6,11-12,18H,7-8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one?
1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 283.77 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59670665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).