tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate

C25H30Cl2N2O3 — CID 175049934

IUPACtert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate
SMILESCC(=Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H30Cl2N2O3/c1-15(16-10-12-29(13-11-16)24(30)31-25(2,3)4)14-18-22(28-32-23(18)17-8-9-17)21-19(26)6-5-7-20(21)27/h5-7,14,16-17H,8-13H2,1-4H3
InChIKeyKQLAIUSBUBIITJ-UHFFFAOYSA-N
MW477.43 g/mol
LogP7.58
Rot. Bonds4

About tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate (PubChem CID 175049934) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate
PubChem CID175049934
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Nametert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate
SMILESCC(=Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H30Cl2N2O3/c1-15(16-10-12-29(13-11-16)24(30)31-25(2,3)4)14-18-22(28-32-23(18)17-8-9-17)21-19(26)6-5-7-20(21)27/h5-7,14,16-17H,8-13H2,1-4H3
InChIKeyKQLAIUSBUBIITJ-UHFFFAOYSA-N
XLogP7.58
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 169226253
tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 142581997
[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139577333
2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 142582176
2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 155091002
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-ethenyl-1,2-oxazole
CID 138592228
4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid
CID 138602243
tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 171831455
4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid
CID 152707546
methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate
CID 155091068
tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate
CID 84819019
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate (CID 175049934) is tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate is CC(=Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate?
The InChIKey is KQLAIUSBUBIITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c1-15(16-10-12-29(13-11-16)24(30)31-25(2,3)4)14-18-22(28-32-23(18)17-8-9-17)21-19(26)6-5-7-20(21)27/h5-7,14,16-17H,8-13H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate has a molecular weight of 477.43 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175049934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).