methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate

C17H21F2NO3 — CID 170757806

IUPACmethyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
SMILESCOC(=O)c1c(F)cc(C2CCN(C(=O)C(C)C)CC2)cc1F
InChIInChI=1S/C17H21F2NO3/c1-10(2)16(21)20-6-4-11(5-7-20)12-8-13(18)15(14(19)9-12)17(22)23-3/h8-11H,4-7H2,1-3H3
InChIKeyPHNVKSQHFBOMAM-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.11
Rot. Bonds3

About methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate

methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate (PubChem CID 170757806) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
PubChem CID170757806
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Namemethyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
SMILESCOC(=O)c1c(F)cc(C2CCN(C(=O)C(C)C)CC2)cc1F
InChIInChI=1S/C17H21F2NO3/c1-10(2)16(21)20-6-4-11(5-7-20)12-8-13(18)15(14(19)9-12)17(22)23-3/h8-11H,4-7H2,1-3H3
InChIKeyPHNVKSQHFBOMAM-UHFFFAOYSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
CID 170758157
1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 115761707
methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate
CID 176580481
tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600
N-(3,4-difluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31786532
N-(2,4-difluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31783205
2-(3-fluorophenyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 32541358
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
2-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]propan-1-one
CID 165116537
5-chloro-2-methoxy-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 32541177
1-[4-(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 21461155
1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 103948101

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate?
The IUPAC name of methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate (CID 170757806) is methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate?
The canonical SMILES for methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate is COC(=O)c1c(F)cc(C2CCN(C(=O)C(C)C)CC2)cc1F.
What is the InChIKey of methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate?
The InChIKey is PHNVKSQHFBOMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-10(2)16(21)20-6-4-11(5-7-20)12-8-13(18)15(14(19)9-12)17(22)23-3/h8-11H,4-7H2,1-3H3.
What are the key properties of methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate?
methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate has a molecular weight of 325.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate is sourced from PubChem (CID 170757806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).