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

C24H29ClFNO3 — CID 122699924

IUPACtert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate
SMILESC[C@@H]1[C@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2Cl)CCCN1Cc1ccccc1
InChIInChI=1S/C24H29ClFNO3/c1-16-21(11-8-12-27(16)15-17-9-6-5-7-10-17)29-22-14-20(26)18(13-19(22)25)23(28)30-24(2,3)4/h5-7,9-10,13-14,16,21H,8,11-12,15H2,1-4H3/t16-,21-/m1/s1
InChIKeyQJGPDJWYJQXSGC-IIBYNOLFSA-N
MW433.95 g/mol
LogP5.87
Rot. Bonds5

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

tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate (PubChem CID 122699924) has the molecular formula C24H29ClFNO3 and a molecular weight of 433.95 g/mol. Its IUPAC name is tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate
PubChem CID122699924
Molecular FormulaC24H29ClFNO3
Molecular Weight433.95 g/mol
Exact Mass433.18
IUPAC Nametert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate
SMILESC[C@@H]1[C@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2Cl)CCCN1Cc1ccccc1
InChIInChI=1S/C24H29ClFNO3/c1-16-21(11-8-12-27(16)15-17-9-6-5-7-10-17)29-22-14-20(26)18(13-19(22)25)23(28)30-24(2,3)4/h5-7,9-10,13-14,16,21H,8,11-12,15H2,1-4H3/t16-,21-/m1/s1
InChIKeyQJGPDJWYJQXSGC-IIBYNOLFSA-N
XLogP5.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.95
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate (CID 122699924) is tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate is C[C@@H]1[C@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2Cl)CCCN1Cc1ccccc1.
What is the InChIKey of tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate?
The InChIKey is QJGPDJWYJQXSGC-IIBYNOLFSA-N. The full InChI is InChI=1S/C24H29ClFNO3/c1-16-21(11-8-12-27(16)15-17-9-6-5-7-10-17)29-22-14-20(26)18(13-19(22)25)23(28)30-24(2,3)4/h5-7,9-10,13-14,16,21H,8,11-12,15H2,1-4H3/t16-,21-/m1/s1.
What are the key properties of tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate?
tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate has a molecular weight of 433.95 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate is sourced from PubChem (CID 122699924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).