tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate

C17H23ClFNO3 — CID 174800043

IUPACtert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1cc(Cl)c(OCC2CCCNC2)cc1F
InChIInChI=1S/C17H23ClFNO3/c1-17(2,3)23-16(21)12-7-13(18)15(8-14(12)19)22-10-11-5-4-6-20-9-11/h7-8,11,20H,4-6,9-10H2,1-3H3
InChIKeyGAKYLOZPXKYAJB-UHFFFAOYSA-N
MW343.83 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate

tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate (PubChem CID 174800043) has the molecular formula C17H23ClFNO3 and a molecular weight of 343.83 g/mol. Its IUPAC name is tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate.

Molecular Properties

Compound Nametert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate
PubChem CID174800043
Molecular FormulaC17H23ClFNO3
Molecular Weight343.83 g/mol
Exact Mass343.14
IUPAC Nametert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1cc(Cl)c(OCC2CCCNC2)cc1F
InChIInChI=1S/C17H23ClFNO3/c1-17(2,3)23-16(21)12-7-13(18)15(8-14(12)19)22-10-11-5-4-6-20-9-11/h7-8,11,20H,4-6,9-10H2,1-3H3
InChIKeyGAKYLOZPXKYAJB-UHFFFAOYSA-N
XLogP3.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate
CID 174800125
tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate
CID 86703745
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-chloro-2-fluorobenzoate
CID 90016248
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
tert-butyl 4-(cyclopentylmethoxy)-2-fluoro-5-methylbenzoate
CID 167488791
tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
CID 118110654
(3S)-3-[(2,5-dichlorophenoxy)methyl]piperidine
CID 26190671
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 90015935
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-piperidin-4-ylsulfonylbenzamide
CID 167488669
(3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine
CID 86320986
tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate
CID 118353600
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[3-[(3R)-pyrrolidin-3-yl]oxyazetidin-1-yl]sulfonylbenzamide
CID 167488867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate?
The IUPAC name of tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate (CID 174800043) is tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate.
What is the SMILES notation for tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate?
The canonical SMILES for tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate is CC(C)(C)OC(=O)c1cc(Cl)c(OCC2CCCNC2)cc1F.
What is the InChIKey of tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate?
The InChIKey is GAKYLOZPXKYAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO3/c1-17(2,3)23-16(21)12-7-13(18)15(8-14(12)19)22-10-11-5-4-6-20-9-11/h7-8,11,20H,4-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate?
tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate has a molecular weight of 343.83 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-2-fluoro-4-(piperidin-3-ylmethoxy)benzoate is sourced from PubChem (CID 174800043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).