tert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate

C18H26FNO3 — CID 144850435

IUPACtert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate
SMILESCC1CNCCC1C(F)Oc1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO3/c1-12-11-20-10-9-13(12)16(19)22-15-8-6-5-7-14(15)17(21)23-18(2,3)4/h5-8,12-13,16,20H,9-11H2,1-4H3
InChIKeyZUYUZEHPAFULIT-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate

tert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate (PubChem CID 144850435) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate
PubChem CID144850435
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Nametert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate
SMILESCC1CNCCC1C(F)Oc1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO3/c1-12-11-20-10-9-13(12)16(19)22-15-8-6-5-7-14(15)17(21)23-18(2,3)4/h5-8,12-13,16,20H,9-11H2,1-4H3
InChIKeyZUYUZEHPAFULIT-UHFFFAOYSA-N
XLogP3.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 2636785
1-Methylpiperidin-3-YL 2-methoxybenzoate hydrochloride
CID 2911591
Ethyl 1-[2-(2-ethoxybenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 3600592
Methyl 4-(spiro[chromene-2,4''-piperidine]-4-yl)benzoate
CID 25129435
(3-Methoxyphenyl)methyl 2-piperidin-4-yloxybenzoate
CID 71586660
Methyl 2-[2-(cyclohexylamino)-2-oxoethoxy]benzoate
CID 891719
1-{2-[4-(1-Piperidinyl)butoxy]phenyl}ethanone oxalate
CID 2950401
methyl 2-[(S)-[(2S)-morpholin-2-yl]-phenylmethoxy]benzoate
CID 44457058
3-(2,6-Dimethylpiperidin-1-yl)propyl 2-hydroxybenzoate--hydrogen chloride (1/1)
CID 47960
Benzoic acid, o-butoxy-, 2-(diethylamino)ethyl ester
CID 52294
(1-Methylpiperidin-4-yl) 2-ethoxybenzoate
CID 12437903
2-Phenoxy-benzoic acid 1-methyl-piperidin-4-yl ester
CID 12437905

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate?
The IUPAC name of tert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate (CID 144850435) is tert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate.
What is the SMILES notation for tert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate?
The canonical SMILES for tert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate is CC1CNCCC1C(F)Oc1ccccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate?
The InChIKey is ZUYUZEHPAFULIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-12-11-20-10-9-13(12)16(19)22-15-8-6-5-7-14(15)17(21)23-18(2,3)4/h5-8,12-13,16,20H,9-11H2,1-4H3.
What are the key properties of tert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate?
tert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate has a molecular weight of 323.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[fluoro-(3-methylpiperidin-4-yl)methoxy]benzoate is sourced from PubChem (CID 144850435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).