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

C20H28FNO3 — CID 144850065

IUPACtert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1OC(F)C1CCNCC1C1CC1
InChIInChI=1S/C20H28FNO3/c1-20(2,3)25-19(23)15-6-4-5-7-17(15)24-18(21)14-10-11-22-12-16(14)13-8-9-13/h4-7,13-14,16,18,22H,8-12H2,1-3H3
InChIKeyGCKLXIUOCJRIMO-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.95
Rot. Bonds5

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

tert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate (PubChem CID 144850065) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate
PubChem CID144850065
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Nametert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1OC(F)C1CCNCC1C1CC1
InChIInChI=1S/C20H28FNO3/c1-20(2,3)25-19(23)15-6-4-5-7-17(15)24-18(21)14-10-11-22-12-16(14)13-8-9-13/h4-7,13-14,16,18,22H,8-12H2,1-3H3
InChIKeyGCKLXIUOCJRIMO-UHFFFAOYSA-N
XLogP3.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 2636785
1-Methylpiperidin-3-YL 2-methoxybenzoate hydrochloride
CID 2911591
(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
2-Methoxy-benzoic acid 1-(3-phenyl-propyl)-piperidin-3-ylmethyl ester
CID 44348388
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
Butyrophenone, 2'-(2-piperidinoethoxy)-, hydrochloride
CID 30261
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate?
The IUPAC name of tert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate (CID 144850065) is tert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate.
What is the SMILES notation for tert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate?
The canonical SMILES for tert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate is CC(C)(C)OC(=O)c1ccccc1OC(F)C1CCNCC1C1CC1.
What is the InChIKey of tert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate?
The InChIKey is GCKLXIUOCJRIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-20(2,3)25-19(23)15-6-4-5-7-17(15)24-18(21)14-10-11-22-12-16(14)13-8-9-13/h4-7,13-14,16,18,22H,8-12H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate?
tert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate has a molecular weight of 349.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-cyclopropylpiperidin-4-yl)-fluoromethoxy]benzoate is sourced from PubChem (CID 144850065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).