5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one

C24H31ClN2O2 — CID 153338956

IUPAC5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one
SMILESCc1cccnc1OCC(C)(C)C(=O)CC[C@@H]1CN(C)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O2/c1-17-6-5-13-26-23(17)29-16-24(2,3)22(28)12-9-19-14-27(4)15-21(19)18-7-10-20(25)11-8-18/h5-8,10-11,13,19,21H,9,12,14-16H2,1-4H3/t19-,21+/m1/s1
InChIKeyFYBGXNDHCZPZMF-CTNGQTDRSA-N
MW414.98 g/mol
LogP5.14
Rot. Bonds8

About 5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one

5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one (PubChem CID 153338956) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one.

Molecular Properties

Compound Name5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one
PubChem CID153338956
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one
SMILESCc1cccnc1OCC(C)(C)C(=O)CC[C@@H]1CN(C)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O2/c1-17-6-5-13-26-23(17)29-16-24(2,3)22(28)12-9-19-14-27(4)15-21(19)18-7-10-20(25)11-8-18/h5-8,10-11,13,19,21H,9,12,14-16H2,1-4H3/t19-,21+/m1/s1
InChIKeyFYBGXNDHCZPZMF-CTNGQTDRSA-N
XLogP5.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide
CID 146402076
N-[(3S,4S)-3-ethyl-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[(3-methyl-2-pyridinyl)oxy]propanamide
CID 146423617
[(3R,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 124675472
1-[(3,5-dimethyl-2-pyridinyl)oxy]-5-[(3S,4R)-3-ethyl-1-methylpiperidin-4-yl]-2,2-dimethylpentan-3-one
CID 153338998
2,2-difluoro-N-(1-methylpiperidin-4-yl)-3-[(3-methyl-2-pyridinyl)oxy]propanamide
CID 153338973
2,2-dimethyl-N-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402091
(2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone
CID 40542647
3-[(3-cyclopropyl-2-pyridinyl)oxy]-N-[(3S,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 146402383
N-[2-methyl-1-[(3-methyl-2-pyridinyl)oxy]propan-2-yl]-2-[(2R)-1-methylpyrrolidin-2-yl]acetamide
CID 166072035
(3R,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-amine
CID 124669561
tert-butyl 2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237
N-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide;N-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide
CID 159572753

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one?
The IUPAC name of 5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one (CID 153338956) is 5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one.
What is the SMILES notation for 5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one?
The canonical SMILES for 5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one is Cc1cccnc1OCC(C)(C)C(=O)CC[C@@H]1CN(C)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one?
The InChIKey is FYBGXNDHCZPZMF-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-17-6-5-13-26-23(17)29-16-24(2,3)22(28)12-9-19-14-27(4)15-21(19)18-7-10-20(25)11-8-18/h5-8,10-11,13,19,21H,9,12,14-16H2,1-4H3/t19-,21+/m1/s1.
What are the key properties of 5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one?
5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one has a molecular weight of 414.98 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2,2-dimethyl-1-[(3-methyl-2-pyridinyl)oxy]pentan-3-one is sourced from PubChem (CID 153338956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).