tert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate

C27H34FNO3 — CID 118110568

IUPACtert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
SMILESC[C@H]1[C@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CCCN1Cc1ccccc1
InChIInChI=1S/C27H34FNO3/c1-18-24(11-8-14-29(18)17-19-9-6-5-7-10-19)31-25-16-23(28)22(15-21(25)20-12-13-20)26(30)32-27(2,3)4/h5-7,9-10,15-16,18,20,24H,8,11-14,17H2,1-4H3/t18-,24+/m0/s1
InChIKeyCOKFVIYFUAVMBI-MHECFPHRSA-N
MW439.57 g/mol
LogP6.09
Rot. Bonds6

About tert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate

tert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate (PubChem CID 118110568) has the molecular formula C27H34FNO3 and a molecular weight of 439.57 g/mol. Its IUPAC name is tert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
PubChem CID118110568
Molecular FormulaC27H34FNO3
Molecular Weight439.57 g/mol
Exact Mass439.25
IUPAC Nametert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
SMILESC[C@H]1[C@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CCCN1Cc1ccccc1
InChIInChI=1S/C27H34FNO3/c1-18-24(11-8-14-29(18)17-19-9-6-5-7-10-19)31-25-16-23(28)22(15-21(25)20-12-13-20)26(30)32-27(2,3)4/h5-7,9-10,15-16,18,20,24H,8,11-14,17H2,1-4H3/t18-,24+/m0/s1
InChIKeyCOKFVIYFUAVMBI-MHECFPHRSA-N
XLogP6.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate (CID 118110568) is tert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate is C[C@H]1[C@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CCCN1Cc1ccccc1.
What is the InChIKey of tert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is COKFVIYFUAVMBI-MHECFPHRSA-N. The full InChI is InChI=1S/C27H34FNO3/c1-18-24(11-8-14-29(18)17-19-9-6-5-7-10-19)31-25-16-23(28)22(15-21(25)20-12-13-20)26(30)32-27(2,3)4/h5-7,9-10,15-16,18,20,24H,8,11-14,17H2,1-4H3/t18-,24+/m0/s1.
What are the key properties of tert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate?
tert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 439.57 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 118110568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).