3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane

C18H24FNO3 — CID 176579432

IUPAC3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane
SMILESCC.O=C(O)c1cccc(C2CCN(C(=O)C3CC3)CC2)c1F
InChIInChI=1S/C16H18FNO3.C2H6/c17-14-12(2-1-3-13(14)16(20)21)10-6-8-18(9-7-10)15(19)11-4-5-11;1-2/h1-3,10-11H,4-9H2,(H,20,21);1-2H3
InChIKeyYYCJBLIGGKMVHF-UHFFFAOYSA-N
MW321.39 g/mol
LogP3.67
Rot. Bonds3

About 3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane

3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane (PubChem CID 176579432) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is 3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane.

Molecular Properties

Compound Name3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane
PubChem CID176579432
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane
SMILESCC.O=C(O)c1cccc(C2CCN(C(=O)C3CC3)CC2)c1F
InChIInChI=1S/C16H18FNO3.C2H6/c17-14-12(2-1-3-13(14)16(20)21)10-6-8-18(9-7-10)15(19)11-4-5-11;1-2/h1-3,10-11H,4-9H2,(H,20,21);1-2H3
InChIKeyYYCJBLIGGKMVHF-UHFFFAOYSA-N
XLogP3.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid
CID 176582398
N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzamide
CID 176577503
methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate
CID 176581068
cyclopropyl-[4-(2-fluoro-4-hydroxyphenyl)piperidin-1-yl]methanone
CID 125474254
3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid
CID 176577112
cyclopropyl-[4-(2,3-difluorobenzoyl)piperazin-1-yl]methanone
CID 62648905
2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-methylbenzene-1,3-dicarboxylic acid
CID 150976231
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
(1-methylpiperidin-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 91806523
1-(2-fluoro-3-piperidin-4-ylphenyl)ethanone
CID 57448055
2-(1-hydroxypiperidin-4-yl)benzoic acid
CID 19784857
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane?
The IUPAC name of 3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane (CID 176579432) is 3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane.
What is the SMILES notation for 3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane?
The canonical SMILES for 3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane is CC.O=C(O)c1cccc(C2CCN(C(=O)C3CC3)CC2)c1F.
What is the InChIKey of 3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane?
The InChIKey is YYCJBLIGGKMVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3.C2H6/c17-14-12(2-1-3-13(14)16(20)21)10-6-8-18(9-7-10)15(19)11-4-5-11;1-2/h1-3,10-11H,4-9H2,(H,20,21);1-2H3.
What are the key properties of 3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane?
3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane has a molecular weight of 321.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane is sourced from PubChem (CID 176579432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).