3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one

C17H22Cl2N2O2 — CID 97076736

IUPAC3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)N1C[C@@H](O)[C@@H](N2CCCC2)C1
InChIInChI=1S/C17H22Cl2N2O2/c18-13-5-3-12(14(19)9-13)4-6-17(23)21-10-15(16(22)11-21)20-7-1-2-8-20/h3,5,9,15-16,22H,1-2,4,6-8,10-11H2/t15-,16+/m0/s1
InChIKeyVJMCQIDUVOAYOA-JKSUJKDBSA-N
MW357.28 g/mol
LogP2.59
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one

3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 97076736) has the molecular formula C17H22Cl2N2O2 and a molecular weight of 357.28 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
PubChem CID97076736
Molecular FormulaC17H22Cl2N2O2
Molecular Weight357.28 g/mol
Exact Mass356.11
IUPAC Name3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)N1C[C@@H](O)[C@@H](N2CCCC2)C1
InChIInChI=1S/C17H22Cl2N2O2/c18-13-5-3-12(14(19)9-13)4-6-17(23)21-10-15(16(22)11-21)20-7-1-2-8-20/h3,5,9,15-16,22H,1-2,4,6-8,10-11H2/t15-,16+/m0/s1
InChIKeyVJMCQIDUVOAYOA-JKSUJKDBSA-N
XLogP2.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 82134878
(3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950483
3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 121154754
3-(2,4-dichlorophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586900
N-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46485063
3-(2,4-dichlorophenyl)-1-(4-hydroxy-1,2-oxazolidin-2-yl)propan-1-one
CID 112736657
3-(2,4-dichlorophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 68791115
3-(2-chlorophenyl)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759398
2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
CID 110108168
3-(2,4-dichlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647602
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120817658
3-(2-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (CID 97076736) is 3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1Cl)N1C[C@@H](O)[C@@H](N2CCCC2)C1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is VJMCQIDUVOAYOA-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H22Cl2N2O2/c18-13-5-3-12(14(19)9-13)4-6-17(23)21-10-15(16(22)11-21)20-7-1-2-8-20/h3,5,9,15-16,22H,1-2,4,6-8,10-11H2/t15-,16+/m0/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one?
3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 357.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97076736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).