3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C17H24ClNO2 — CID 126804825

IUPAC3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESC[C@@H]1CN(C(=O)C(C)(C)Cc2cccc(Cl)c2)C[C@H]1CO
InChIInChI=1S/C17H24ClNO2/c1-12-9-19(10-14(12)11-20)16(21)17(2,3)8-13-5-4-6-15(18)7-13/h4-7,12,14,20H,8-11H2,1-3H3/t12-,14+/m1/s1
InChIKeyARFMFZKWKZEUIC-OCCSQVGLSA-N
MW309.84 g/mol
LogP3.00
Rot. Bonds4

About 3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one

3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 126804825) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID126804825
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESC[C@@H]1CN(C(=O)C(C)(C)Cc2cccc(Cl)c2)C[C@H]1CO
InChIInChI=1S/C17H24ClNO2/c1-12-9-19(10-14(12)11-20)16(21)17(2,3)8-13-5-4-6-15(18)7-13/h4-7,12,14,20H,8-11H2,1-3H3/t12-,14+/m1/s1
InChIKeyARFMFZKWKZEUIC-OCCSQVGLSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 126804825) is 3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one is C[C@@H]1CN(C(=O)C(C)(C)Cc2cccc(Cl)c2)C[C@H]1CO.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ARFMFZKWKZEUIC-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12-9-19(10-14(12)11-20)16(21)17(2,3)8-13-5-4-6-15(18)7-13/h4-7,12,14,20H,8-11H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 309.84 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 126804825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).