methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C24H29N3O6 — CID 25068326

IUPACmethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1
InChIInChI=1S/C24H29N3O6/c1-14-21(15(2)33-26-14)19-13-16-5-10-20(22(19)23(28)31-4)27(16)24(29)25-11-12-32-18-8-6-17(30-3)7-9-18/h6-9,16,20H,5,10-13H2,1-4H3,(H,25,29)/t16-,20+/m0/s1
InChIKeyMOWRTZGXNGJBGI-OXJNMPFZSA-N
MW455.51 g/mol
LogP3.25
Rot. Bonds7

About methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068326) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068326
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Namemethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1
InChIInChI=1S/C24H29N3O6/c1-14-21(15(2)33-26-14)19-13-16-5-10-20(22(19)23(28)31-4)27(16)24(29)25-11-12-32-18-8-6-17(30-3)7-9-18/h6-9,16,20H,5,10-13H2,1-4H3,(H,25,29)/t16-,20+/m0/s1
InChIKeyMOWRTZGXNGJBGI-OXJNMPFZSA-N
XLogP3.25
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(1R,5S)-methyl 8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(3,5-dimethylisoxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068163
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068215
(1R,5S)-methyl 8-(2-(2-chlorophenoxy)ethylcarbamoyl)-3-(3,5-dimethylisoxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068325
(1R,5S)-methyl 8-(cyclohexylcarbamoyl)-3-(3,5-dimethylisoxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068210
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(4-(trifluoromethyl)benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068264
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(4-fluorobenzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068263
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068324
3-[(3,5-Dimethyl-1,2-oxazol-4-YL)methyl]-3-methyl-1-(2-phenoxycyclopentyl)urea
CID 72016630
Ethyl 4-({[2-(3-ethyl-5-isoxazolyl)-1-pyrrolidinyl]carbonyl}amino)benzoate
CID 47001574
N-(2,5-dimethoxyphenyl)-2-(5-ethyl-3-methyl-4-isoxazolyl)-1-pyrrolidinecarboxamide
CID 47001829
Ethyl 4-({[2-(3-isopropyl-5-isoxazolyl)-1-pyrrolidinyl]carbonyl}amino)benzoate
CID 47001973
Ethyl 4-({[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]carbonyl}amino)benzoate
CID 50947049

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068326) is methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1.
What is the InChIKey of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is MOWRTZGXNGJBGI-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-14-21(15(2)33-26-14)19-13-16-5-10-20(22(19)23(28)31-4)27(16)24(29)25-11-12-32-18-8-6-17(30-3)7-9-18/h6-9,16,20H,5,10-13H2,1-4H3,(H,25,29)/t16-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).