tert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate

C18H23FN2O3 — CID 144849769

IUPACtert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1OC(F)C1CCNCC1C#N
InChIInChI=1S/C18H23FN2O3/c1-18(2,3)24-17(22)14-6-4-5-7-15(14)23-16(19)13-8-9-21-11-12(13)10-20/h4-7,12-13,16,21H,8-9,11H2,1-3H3
InChIKeyOJCYCKPWMHTZGN-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate

tert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate (PubChem CID 144849769) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is tert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate
PubChem CID144849769
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Nametert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1OC(F)C1CCNCC1C#N
InChIInChI=1S/C18H23FN2O3/c1-18(2,3)24-17(22)14-6-4-5-7-15(14)23-16(19)13-8-9-21-11-12(13)10-20/h4-7,12-13,16,21H,8-9,11H2,1-3H3
InChIKeyOJCYCKPWMHTZGN-UHFFFAOYSA-N
XLogP3.07
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Methoxyphenyl)methyl 2-piperidin-4-yloxybenzoate
CID 71586660
methyl 2-[(S)-[(2S)-morpholin-2-yl]-phenylmethoxy]benzoate
CID 44457058
(1-Methylpiperidin-4-yl) 2-ethoxybenzoate
CID 12437903
2-Phenoxy-benzoic acid 1-methyl-piperidin-4-yl ester
CID 12437905
Benzoic acid, 2-ethoxy-5-fluoro-, 3-(dibutylamino)propyl ester, hydrochloride (1:1)
CID 19677
Benzoic acid, 2-ethoxy-5-fluoro-, 2-(diethylamino)ethyl ester, hydrochloride
CID 19681
2-(Cyclohexylamino)propyl 2-methoxybenzoate--hydrogen chloride (1/1)
CID 34136
3-(2-Methylpiperidin-1-yl)propyl 2-methoxybenzoate--hydrogen chloride (1/1)
CID 48110
3-(2-Methylpiperidin-1-yl)propyl 2-butoxybenzoate--hydrogen chloride (1/1)
CID 49034
Methyl 2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate;oxalic acid
CID 2934199
Methyl 4-fluoro-2-(3-tert-butoxycarbonylaminopropoxy)benzoate
CID 57602453
Methyl 2-(1-tert-Butoxycarbonylpiperidin-4-yloxy)-4-fluorobenzoate
CID 57602502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate?
The IUPAC name of tert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate (CID 144849769) is tert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate.
What is the SMILES notation for tert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate?
The canonical SMILES for tert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate is CC(C)(C)OC(=O)c1ccccc1OC(F)C1CCNCC1C#N.
What is the InChIKey of tert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate?
The InChIKey is OJCYCKPWMHTZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-18(2,3)24-17(22)14-6-4-5-7-15(14)23-16(19)13-8-9-21-11-12(13)10-20/h4-7,12-13,16,21H,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate?
tert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate has a molecular weight of 334.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-cyanopiperidin-4-yl)-fluoromethoxy]benzoate is sourced from PubChem (CID 144849769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).