tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate

C25H30Cl2N2O4 — CID 169226253

IUPACtert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(O)C2)C(c2c(-c3c(Cl)cccc3Cl)noc2C2CC2)C1
InChIInChI=1S/C25H30Cl2N2O4/c1-24(2,3)32-23(31)29-10-9-25(11-15(30)12-25)16(13-29)19-21(28-33-22(19)14-7-8-14)20-17(26)5-4-6-18(20)27/h4-6,14-16,30H,7-13H2,1-3H3
InChIKeyZUXPVTCFQIOJRF-UHFFFAOYSA-N
MW493.43 g/mol
LogP6.39
Rot. Bonds3

About tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 169226253) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID169226253
Molecular FormulaC25H30Cl2N2O4
Molecular Weight493.43 g/mol
Exact Mass492.16
IUPAC Nametert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(O)C2)C(c2c(-c3c(Cl)cccc3Cl)noc2C2CC2)C1
InChIInChI=1S/C25H30Cl2N2O4/c1-24(2,3)32-23(31)29-10-9-25(11-15(30)12-25)16(13-29)19-21(28-33-22(19)14-7-8-14)20-17(26)5-4-6-18(20)27/h4-6,14-16,30H,7-13H2,1-3H3
InChIKeyZUXPVTCFQIOJRF-UHFFFAOYSA-N
XLogP6.39
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 171831455
[(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
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
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561124
tert-butyl (3R,4R)-3-[5-(2,6-dichlorophenyl)-4-(1-hydroxyethyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66724057
(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91343173
tert-butyl (1R)-1-amino-7-chlorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530626
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
methyl 4-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]benzoate
CID 155401626
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
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(2-methoxy-2-azabicyclo[2.2.1]heptan-1-yl)-1,2-oxazole
CID 134284971

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of 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) is tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(O)C2)C(c2c(-c3c(Cl)cccc3Cl)noc2C2CC2)C1.
What is the InChIKey of tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is ZUXPVTCFQIOJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4/c1-24(2,3)32-23(31)29-10-9-25(11-15(30)12-25)16(13-29)19-21(28-33-22(19)14-7-8-14)20-17(26)5-4-6-18(20)27/h4-6,14-16,30H,7-13H2,1-3H3.
What are the key properties of tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 493.43 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 169226253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).