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

C21H30FNO3 — CID 118110489

IUPACtert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate
SMILESCC1(C)CNC[C@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)C1
InChIInChI=1S/C21H30FNO3/c1-20(2,3)26-19(24)16-8-15(13-6-7-13)18(9-17(16)22)25-14-10-21(4,5)12-23-11-14/h8-9,13-14,23H,6-7,10-12H2,1-5H3/t14-/m1/s1
InChIKeyKBINDUHBIOQFCR-CQSZACIVSA-N
MW363.47 g/mol
LogP4.43
Rot. Bonds4

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

tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate (PubChem CID 118110489) has the molecular formula C21H30FNO3 and a molecular weight of 363.47 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate
PubChem CID118110489
Molecular FormulaC21H30FNO3
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Nametert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate
SMILESCC1(C)CNC[C@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)C1
InChIInChI=1S/C21H30FNO3/c1-20(2,3)26-19(24)16-8-15(13-6-7-13)18(9-17(16)22)25-14-10-21(4,5)12-23-11-14/h8-9,13-14,23H,6-7,10-12H2,1-5H3/t14-/m1/s1
InChIKeyKBINDUHBIOQFCR-CQSZACIVSA-N
XLogP4.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-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 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate (CID 118110489) is tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate is CC1(C)CNC[C@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)C1.
What is the InChIKey of tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate?
The InChIKey is KBINDUHBIOQFCR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H30FNO3/c1-20(2,3)26-19(24)16-8-15(13-6-7-13)18(9-17(16)22)25-14-10-21(4,5)12-23-11-14/h8-9,13-14,23H,6-7,10-12H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate?
tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate has a molecular weight of 363.47 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate is sourced from PubChem (CID 118110489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).