methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate

C20H20FNO4 — CID 50983995

IUPACmethyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C20H20FNO4/c1-26-20(25)17-5-3-2-4-16(17)19(24)22-11-10-15(18(23)12-22)13-6-8-14(21)9-7-13/h2-9,15,18,23H,10-12H2,1H3/t15-,18+/m0/s1
InChIKeyKZFOGTSFXVARDG-MAUKXSAKSA-N
MW357.38 g/mol
LogP2.60
Rot. Bonds3

About methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate

methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate (PubChem CID 50983995) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate
PubChem CID50983995
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namemethyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C20H20FNO4/c1-26-20(25)17-5-3-2-4-16(17)19(24)22-11-10-15(18(23)12-22)13-6-8-14(21)9-7-13/h2-9,15,18,23H,10-12H2,1H3/t15-,18+/m0/s1
InChIKeyKZFOGTSFXVARDG-MAUKXSAKSA-N
XLogP2.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one
CID 50960734
1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one
CID 50983338
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
CID 56714249
1-[4-[4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 75589887
[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methanone
CID 50983669
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934
4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one
CID 16674823
2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid
CID 86594072
2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide
CID 134278213
methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate
CID 121150532
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate
CID 129417220

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate (CID 50983995) is methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1.
What is the InChIKey of methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate?
The InChIKey is KZFOGTSFXVARDG-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-26-20(25)17-5-3-2-4-16(17)19(24)22-11-10-15(18(23)12-22)13-6-8-14(21)9-7-13/h2-9,15,18,23H,10-12H2,1H3/t15-,18+/m0/s1.
What are the key properties of methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate?
methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate has a molecular weight of 357.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate is sourced from PubChem (CID 50983995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).