tert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate

C21H30FNO3 — CID 118110613

IUPACtert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate
SMILESC[C@@H]1CC[C@@H](COc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CN1
InChIInChI=1S/C21H30FNO3/c1-13-5-6-14(11-23-13)12-25-19-10-18(22)17(9-16(19)15-7-8-15)20(24)26-21(2,3)4/h9-10,13-15,23H,5-8,11-12H2,1-4H3/t13-,14-/m1/s1
InChIKeyCKPWKGHHXCPQCU-ZIAGYGMSSA-N
MW363.47 g/mol
LogP4.43
Rot. Bonds5

About tert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate

tert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate (PubChem CID 118110613) has the molecular formula C21H30FNO3 and a molecular weight of 363.47 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate
PubChem CID118110613
Molecular FormulaC21H30FNO3
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Nametert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate
SMILESC[C@@H]1CC[C@@H](COc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CN1
InChIInChI=1S/C21H30FNO3/c1-13-5-6-14(11-23-13)12-25-19-10-18(22)17(9-16(19)15-7-8-15)20(24)26-21(2,3)4/h9-10,13-15,23H,5-8,11-12H2,1-4H3/t13-,14-/m1/s1
InChIKeyCKPWKGHHXCPQCU-ZIAGYGMSSA-N
XLogP4.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate (CID 118110613) is tert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate is C[C@@H]1CC[C@@H](COc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CN1.
What is the InChIKey of tert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate?
The InChIKey is CKPWKGHHXCPQCU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H30FNO3/c1-13-5-6-14(11-23-13)12-25-19-10-18(22)17(9-16(19)15-7-8-15)20(24)26-21(2,3)4/h9-10,13-15,23H,5-8,11-12H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate?
tert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate has a molecular weight of 363.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-2-fluoro-4-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]benzoate is sourced from PubChem (CID 118110613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).