tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate

C22H30FNO5 — CID 155937281

IUPACtert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C22H30FNO5/c1-22(2,3)29-21(26)24-9-7-14(8-10-24)13-28-19-12-18(23)17(20(25)27-4)11-16(19)15-5-6-15/h11-12,14-15H,5-10,13H2,1-4H3
InChIKeyJRGXVSSZIWIHNK-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.52
Rot. Bonds5

About tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate (PubChem CID 155937281) has the molecular formula C22H30FNO5 and a molecular weight of 407.48 g/mol. Its IUPAC name is tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate
PubChem CID155937281
Molecular FormulaC22H30FNO5
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Nametert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C22H30FNO5/c1-22(2,3)29-21(26)24-9-7-14(8-10-24)13-28-19-12-18(23)17(20(25)27-4)11-16(19)15-5-6-15/h11-12,14-15H,5-10,13H2,1-4H3
InChIKeyJRGXVSSZIWIHNK-UHFFFAOYSA-N
XLogP4.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-{4-[Bis-(4-fluoro-phenyl)-hydroxy-methyl]-piperidin-1-yl}-propoxy)-benzoic acid methyl ester
CID 44271504
4-((1-(tert-Butoxycarbonyl)piperidin-4-yl)oxy)benzoic acid
CID 2794649
Ethyl 4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44304090
Methyl 1-[4-(4-ethoxyphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 4800489
Methyl 4-[4-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butoxy]benzoate
CID 44271530
Benzoic acid, 3,5-dipropyl-4-hydroxy-, ethyl ester, diethylcarbamate (ester)
CID 57882
Tert-butyl 4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 178307748
Methyl 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoate
CID 118111212
Methyl 3-(4-fluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 122623277
Dimethyl 4-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 155937200
Tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate
CID 10884162
Methyl-4-(N-(tert-butoxycarbonyl)-4-piperidinyloxy)benzoate
CID 10914637

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate (CID 155937281) is tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate is COC(=O)c1cc(C2CC2)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is JRGXVSSZIWIHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO5/c1-22(2,3)29-21(26)24-9-7-14(8-10-24)13-28-19-12-18(23)17(20(25)27-4)11-16(19)15-5-6-15/h11-12,14-15H,5-10,13H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 407.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155937281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).