tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate

C26H32FNO3 — CID 118120671

IUPACtert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C26H32FNO3/c1-26(2,3)31-25(29)22-14-21(19-11-12-19)24(15-23(22)27)30-20-10-7-13-28(17-20)16-18-8-5-4-6-9-18/h4-6,8-9,14-15,19-20H,7,10-13,16-17H2,1-3H3/t20-/m1/s1
InChIKeyYTFDMRKZBWFHQW-HXUWFJFHSA-N
MW425.54 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate

tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate (PubChem CID 118120671) has the molecular formula C26H32FNO3 and a molecular weight of 425.54 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
PubChem CID118120671
Molecular FormulaC26H32FNO3
Molecular Weight425.54 g/mol
Exact Mass425.24
IUPAC Nametert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C26H32FNO3/c1-26(2,3)31-25(29)22-14-21(19-11-12-19)24(15-23(22)27)30-20-10-7-13-28(17-20)16-18-8-5-4-6-9-18/h4-6,8-9,14-15,19-20H,7,10-13,16-17H2,1-3H3/t20-/m1/s1
InChIKeyYTFDMRKZBWFHQW-HXUWFJFHSA-N
XLogP5.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353804
5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 118111029
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110458
5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 144849852
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide
CID 118111220
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
CID 118111223
tert-butyl 5-cyclopropyl-2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]oxybenzoate
CID 118353625
4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118110591
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353767
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 118111393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate (CID 118120671) is tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccccc3)C2)cc1F.
What is the InChIKey of tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is YTFDMRKZBWFHQW-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32FNO3/c1-26(2,3)31-25(29)22-14-21(19-11-12-19)24(15-23(22)27)30-20-10-7-13-28(17-20)16-18-8-5-4-6-9-18/h4-6,8-9,14-15,19-20H,7,10-13,16-17H2,1-3H3/t20-/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate?
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 425.54 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 118120671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).