1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone

C12H14ClNO3 — CID 106669916

IUPAC1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC(O)C(O)C2)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-7(15)8-2-3-10(9(13)4-8)14-5-11(16)12(17)6-14/h2-4,11-12,16-17H,5-6H2,1H3
InChIKeySRKRFVOILBMUPX-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.08
Rot. Bonds2

About 1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone

1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone (PubChem CID 106669916) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone
PubChem CID106669916
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC(O)C(O)C2)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-7(15)8-2-3-10(9(13)4-8)14-5-11(16)12(17)6-14/h2-4,11-12,16-17H,5-6H2,1H3
InChIKeySRKRFVOILBMUPX-UHFFFAOYSA-N
XLogP1.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)phenyl]ethanone
CID 114678928
1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone
CID 94830564
1-[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanone
CID 55130715
1-[3-chloro-4-[4-(1-hydroxyethyl)piperidin-1-yl]phenyl]ethanone
CID 106836224
1-[3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 64599153
1-[4-(8-azaspiro[4.5]decan-8-yl)-3-chlorophenyl]ethanone
CID 63158222
1-[3-chloro-4-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethanone
CID 81204973
4-(4-acetyl-2-chlorophenyl)-1-methylpiperazin-2-one
CID 64693225
2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid
CID 12820634
3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide
CID 106669767
1-[3-chloro-4-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]phenyl]ethanone
CID 114777207
3-chloro-4-(3,5-dimethylpiperazin-1-yl)benzamide
CID 63873145

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone (CID 106669916) is 1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone is CC(=O)c1ccc(N2CC(O)C(O)C2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone?
The InChIKey is SRKRFVOILBMUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7(15)8-2-3-10(9(13)4-8)14-5-11(16)12(17)6-14/h2-4,11-12,16-17H,5-6H2,1H3.
What are the key properties of 1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone?
1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone has a molecular weight of 255.70 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 106669916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).