tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate

C25H30ClFN2O5 — CID 178162670

IUPACtert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(c1cc(Oc2cccnc2)cc(F)c1Cl)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H30ClFN2O5/c1-5-32-23(30)21(16-8-11-29(12-9-16)24(31)34-25(2,3)4)19-13-18(14-20(27)22(19)26)33-17-7-6-10-28-15-17/h6-7,10,13-16,21H,5,8-9,11-12H2,1-4H3
InChIKeyRUQIJXZZTSAORK-UHFFFAOYSA-N
MW492.98 g/mol
LogP5.96
Rot. Bonds6

About tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 178162670) has the molecular formula C25H30ClFN2O5 and a molecular weight of 492.98 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
PubChem CID178162670
Molecular FormulaC25H30ClFN2O5
Molecular Weight492.98 g/mol
Exact Mass492.18
IUPAC Nametert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(c1cc(Oc2cccnc2)cc(F)c1Cl)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H30ClFN2O5/c1-5-32-23(30)21(16-8-11-29(12-9-16)24(31)34-25(2,3)4)19-13-18(14-20(27)22(19)26)33-17-7-6-10-28-15-17/h6-7,10,13-16,21H,5,8-9,11-12H2,1-4H3
InChIKeyRUQIJXZZTSAORK-UHFFFAOYSA-N
XLogP5.96
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 121454620
tert-butyl 4-(1,2-diethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177337295
tert-butyl 4-[(2-pyridin-3-yloxyacetyl)amino]piperidine-1-carboxylate
CID 69321662
tert-butyl 4-[(1S)-1-(6-chloropyrazin-2-yl)-2-ethoxycarbonyloxy-2-oxoethyl]piperidine-1-carboxylate
CID 10048189
ethyl 4-[(4-pyridin-3-yloxybenzoyl)amino]piperidine-1-carboxylate
CID 47990681
tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092697
tert-butyl 3-[amino-(5-ethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092643
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
ethyl 4-[(R)-cyano(pyridin-3-yl)methyl]piperidine-1-carboxylate
CID 129362508
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate (CID 178162670) is tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate is CCOC(=O)C(c1cc(Oc2cccnc2)cc(F)c1Cl)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is RUQIJXZZTSAORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O5/c1-5-32-23(30)21(16-8-11-29(12-9-16)24(31)34-25(2,3)4)19-13-18(14-20(27)22(19)26)33-17-7-6-10-28-15-17/h6-7,10,13-16,21H,5,8-9,11-12H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 492.98 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-chloro-3-fluoro-5-pyridin-3-yloxyphenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 178162670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).