methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate

C16H20FNO3 — CID 176578685

IUPACmethyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate
SMILESCCC(=O)N1CCC[C@@H](c2cccc(C(=O)OC)c2F)C1
InChIInChI=1S/C16H20FNO3/c1-3-14(19)18-9-5-6-11(10-18)12-7-4-8-13(15(12)17)16(20)21-2/h4,7-8,11H,3,5-6,9-10H2,1-2H3/t11-/m1/s1
InChIKeyUJMDWIKTOXHNKD-LLVKDONJSA-N
MW293.34 g/mol
LogP2.73
Rot. Bonds3

About methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate

methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate (PubChem CID 176578685) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate
PubChem CID176578685
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate
SMILESCCC(=O)N1CCC[C@@H](c2cccc(C(=O)OC)c2F)C1
InChIInChI=1S/C16H20FNO3/c1-3-14(19)18-9-5-6-11(10-18)12-7-4-8-13(15(12)17)16(20)21-2/h4,7-8,11H,3,5-6,9-10H2,1-2H3/t11-/m1/s1
InChIKeyUJMDWIKTOXHNKD-LLVKDONJSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate
CID 176581068
methyl 3-[6,6-dimethyl-1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzoate
CID 176581415
N-(1-cyclohexyl-2-oxobutyl)-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide
CID 176579942
N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen
CID 176579565
1-[(3R)-3-(3-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 10753027
3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid
CID 176577112
methyl 2,4-difluoro-5-[(1-propanoylpiperidine-3-carbonyl)amino]benzoate
CID 87008429
methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate
CID 97254802
1-[3-(2-fluoro-3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)pent-4-en-1-one
CID 176577239
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid
CID 176582398
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate?
The IUPAC name of methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate (CID 176578685) is methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate is CCC(=O)N1CCC[C@@H](c2cccc(C(=O)OC)c2F)C1.
What is the InChIKey of methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate?
The InChIKey is UJMDWIKTOXHNKD-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-3-14(19)18-9-5-6-11(10-18)12-7-4-8-13(15(12)17)16(20)21-2/h4,7-8,11H,3,5-6,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate?
methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate has a molecular weight of 293.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate is sourced from PubChem (CID 176578685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).