tert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate

C20H28FNO3 — CID 118110547

IUPACtert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate
SMILESC[C@@H]1NCCC[C@@H]1Oc1cc(F)c(C(=O)OC(C)(C)C)cc1C1CC1
InChIInChI=1S/C20H28FNO3/c1-12-17(6-5-9-22-12)24-18-11-16(21)15(10-14(18)13-7-8-13)19(23)25-20(2,3)4/h10-13,17,22H,5-9H2,1-4H3/t12-,17-/m0/s1
InChIKeyYZYZROHCGLMPKN-SJCJKPOMSA-N
MW349.45 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate

tert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate (PubChem CID 118110547) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate
PubChem CID118110547
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Nametert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate
SMILESC[C@@H]1NCCC[C@@H]1Oc1cc(F)c(C(=O)OC(C)(C)C)cc1C1CC1
InChIInChI=1S/C20H28FNO3/c1-12-17(6-5-9-22-12)24-18-11-16(21)15(10-14(18)13-7-8-13)19(23)25-20(2,3)4/h10-13,17,22H,5-9H2,1-4H3/t12-,17-/m0/s1
InChIKeyYZYZROHCGLMPKN-SJCJKPOMSA-N
XLogP4.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 54.18
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-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate (CID 118110547) is tert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate is C[C@@H]1NCCC[C@@H]1Oc1cc(F)c(C(=O)OC(C)(C)C)cc1C1CC1.
What is the InChIKey of tert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate?
The InChIKey is YZYZROHCGLMPKN-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-12-17(6-5-9-22-12)24-18-11-16(21)15(10-14(18)13-7-8-13)19(23)25-20(2,3)4/h10-13,17,22H,5-9H2,1-4H3/t12-,17-/m0/s1.
What are the key properties of tert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate?
tert-butyl 5-cyclopropyl-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate has a molecular weight of 349.45 g/mol, XLogP of 4.18, 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-2-fluoro-4-[(2S,3S)-2-methylpiperidin-3-yl]oxybenzoate is sourced from PubChem (CID 118110547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).