methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate

C17H20FNO3 — CID 176580481

IUPACmethyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CCN(C(=O)C3CC3)CC2)ccc1F
InChIInChI=1S/C17H20FNO3/c1-22-17(21)14-10-13(4-5-15(14)18)11-6-8-19(9-7-11)16(20)12-2-3-12/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyXGGZJHZOYUZBBD-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.73
Rot. Bonds3

About methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate

methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate (PubChem CID 176580481) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate
PubChem CID176580481
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Namemethyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CCN(C(=O)C3CC3)CC2)ccc1F
InChIInChI=1S/C17H20FNO3/c1-22-17(21)14-10-13(4-5-15(14)18)11-6-8-19(9-7-11)16(20)12-2-3-12/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyXGGZJHZOYUZBBD-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate
CID 176578594
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate
CID 158206574
cyclopropyl-[4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 51003388
methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate
CID 47040589
4-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylic acid
CID 118628389
N-[3-[4-(3-tert-butyl-4-fluorophenyl)piperidine-1-carbonyl]cyclobutyl]propanamide
CID 156864422
methyl 5-[1-(cyclobutanecarbonyl)piperidin-4-yl]pyridine-3-carboxylate
CID 177196515
[4-(5-amino-2-fluorobenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 61107768
benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate
CID 166797070
methyl 5-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]amino]-2-fluorobenzoate
CID 39998775

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate (CID 176580481) is methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate is COC(=O)c1cc(C2CCN(C(=O)C3CC3)CC2)ccc1F.
What is the InChIKey of methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate?
The InChIKey is XGGZJHZOYUZBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-22-17(21)14-10-13(4-5-15(14)18)11-6-8-19(9-7-11)16(20)12-2-3-12/h4-5,10-12H,2-3,6-9H2,1H3.
What are the key properties of methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate?
methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate has a molecular weight of 305.35 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 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate is sourced from PubChem (CID 176580481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).