(5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone

C13H15ClFNO3 — CID 72912955

IUPAC(5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2cc(Cl)ccc2F)C[C@@H]1O
InChIInChI=1S/C13H15ClFNO3/c1-13(19)4-5-16(7-11(13)17)12(18)9-6-8(14)2-3-10(9)15/h2-3,6,11,17,19H,4-5,7H2,1H3/t11-,13+/m0/s1
InChIKeyQHRLGOOZKBKEBM-WCQYABFASA-N
MW287.72 g/mol
LogP1.44
Rot. Bonds1

About (5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone

(5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone (PubChem CID 72912955) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
PubChem CID72912955
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name(5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2cc(Cl)ccc2F)C[C@@H]1O
InChIInChI=1S/C13H15ClFNO3/c1-13(19)4-5-16(7-11(13)17)12(18)9-6-8(14)2-3-10(9)15/h2-3,6,11,17,19H,4-5,7H2,1H3/t11-,13+/m0/s1
InChIKeyQHRLGOOZKBKEBM-WCQYABFASA-N
XLogP1.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6-chloro-2-methylquinolin-4-yl)-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72911039
(5-chloro-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61224266
(5-chloro-2-fluorophenyl)-[4-(difluoromethyl)-4-hydroxypiperidin-1-yl]methanone
CID 136533613
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
(5-chloro-2-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 60674863
(5-chloro-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63165270
(5-chloro-2-fluorophenyl)-(3-chloropiperidin-1-yl)methanone
CID 55187226
(3-tert-butylpyrrolidin-1-yl)-(5-chloro-2-fluorophenyl)methanone
CID 113415072
[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone
CID 133121607
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
(5-chloro-2-fluorophenyl)-(3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 117044862
(5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396090

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone (CID 72912955) is (5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone is C[C@@]1(O)CCN(C(=O)c2cc(Cl)ccc2F)C[C@@H]1O.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
The InChIKey is QHRLGOOZKBKEBM-WCQYABFASA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-13(19)4-5-16(7-11(13)17)12(18)9-6-8(14)2-3-10(9)15/h2-3,6,11,17,19H,4-5,7H2,1H3/t11-,13+/m0/s1.
What are the key properties of (5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
(5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone has a molecular weight of 287.72 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 72912955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).