1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one

C17H25FN2O2 — CID 138057098

IUPAC1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one
SMILESCCC(C)(C)C(O)C(=O)N1C[C@@H](N)[C@H](c2ccccc2F)C1
InChIInChI=1S/C17H25FN2O2/c1-4-17(2,3)15(21)16(22)20-9-12(14(19)10-20)11-7-5-6-8-13(11)18/h5-8,12,14-15,21H,4,9-10,19H2,1-3H3/t12-,14+,15?/m0/s1
InChIKeyRIISZFGUKONRTA-DJIKBVBFSA-N
MW308.40 g/mol
LogP1.88
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one

1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one (PubChem CID 138057098) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one
PubChem CID138057098
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one
SMILESCCC(C)(C)C(O)C(=O)N1C[C@@H](N)[C@H](c2ccccc2F)C1
InChIInChI=1S/C17H25FN2O2/c1-4-17(2,3)15(21)16(22)20-9-12(14(19)10-20)11-7-5-6-8-13(11)18/h5-8,12,14-15,21H,4,9-10,19H2,1-3H3/t12-,14+,15?/m0/s1
InChIKeyRIISZFGUKONRTA-DJIKBVBFSA-N
XLogP1.88
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one (CID 138057098) is 1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one is CCC(C)(C)C(O)C(=O)N1C[C@@H](N)[C@H](c2ccccc2F)C1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one?
The InChIKey is RIISZFGUKONRTA-DJIKBVBFSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-4-17(2,3)15(21)16(22)20-9-12(14(19)10-20)11-7-5-6-8-13(11)18/h5-8,12,14-15,21H,4,9-10,19H2,1-3H3/t12-,14+,15?/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one?
1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one has a molecular weight of 308.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-2-hydroxy-3,3-dimethylpentan-1-one is sourced from PubChem (CID 138057098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).