[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone

C19H18FNO4 — CID 56714249

IUPAC[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C19H18FNO4/c20-15-4-2-1-3-14(15)19(23)21-8-7-13(16(22)10-21)12-5-6-17-18(9-12)25-11-24-17/h1-6,9,13,16,22H,7-8,10-11H2/t13-,16+/m0/s1
InChIKeyGUZSKLMMETVCOM-XJKSGUPXSA-N
MW343.35 g/mol
LogP2.55
Rot. Bonds2

About [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone

[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 56714249) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
PubChem CID56714249
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C19H18FNO4/c20-15-4-2-1-3-14(15)19(23)21-8-7-13(16(22)10-21)12-5-6-17-18(9-12)25-11-24-17/h1-6,9,13,16,22H,7-8,10-11H2/t13-,16+/m0/s1
InChIKeyGUZSKLMMETVCOM-XJKSGUPXSA-N
XLogP2.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-fluorophenyl)methanone
CID 72868532
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride
CID 154886027
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 50983950
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
CID 56717051
3-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56713225
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 50957972
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
CID 56713649
(3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide
CID 50965232
2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 50963039
methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate
CID 50983995

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone (CID 56714249) is [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1.
What is the InChIKey of [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is GUZSKLMMETVCOM-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H18FNO4/c20-15-4-2-1-3-14(15)19(23)21-8-7-13(16(22)10-21)12-5-6-17-18(9-12)25-11-24-17/h1-6,9,13,16,22H,7-8,10-11H2/t13-,16+/m0/s1.
What are the key properties of [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone?
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 343.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 56714249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).