3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid

C17H18FNO3 — CID 176577112

IUPAC3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)C34CC3C4)C2)c1F
InChIInChI=1S/C17H18FNO3/c18-14-12(4-1-5-13(14)15(20)21)10-3-2-6-19(9-10)16(22)17-7-11(17)8-17/h1,4-5,10-11H,2-3,6-9H2,(H,20,21)
InChIKeyWHIPPVWZWYDRRS-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.64
Rot. Bonds3

About 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid

3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid (PubChem CID 176577112) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid
PubChem CID176577112
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)C34CC3C4)C2)c1F
InChIInChI=1S/C17H18FNO3/c18-14-12(4-1-5-13(14)15(20)21)10-3-2-6-19(9-10)16(22)17-7-11(17)8-17/h1,4-5,10-11H,2-3,6-9H2,(H,20,21)
InChIKeyWHIPPVWZWYDRRS-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.64
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
methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate
CID 176581068
3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane
CID 176579432
1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone
CID 176578246
methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate
CID 176578685
(2-fluoro-3-piperidin-4-ylphenyl)-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 166001112
3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide
CID 176576145
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide
CID 176577186
3-cyclohexyl-2-fluorobenzamide
CID 142776335
3-(1-acetylpiperidin-3-yl)-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide
CID 176576364
2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95722755
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012

Frequently Asked Questions

What is the IUPAC name of 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid (CID 176577112) is 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid is O=C(O)c1cccc(C2CCCN(C(=O)C34CC3C4)C2)c1F.
What is the InChIKey of 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid?
The InChIKey is WHIPPVWZWYDRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3/c18-14-12(4-1-5-13(14)15(20)21)10-3-2-6-19(9-10)16(22)17-7-11(17)8-17/h1,4-5,10-11H,2-3,6-9H2,(H,20,21).
What are the key properties of 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid?
3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid has a molecular weight of 303.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 176577112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).