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

C23H27N3O5 — CID 25068324

IUPACmethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-phenoxyethylcarbamoyl)-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)NCCOc1ccccc1
InChIInChI=1S/C23H27N3O5/c1-14-20(15(2)31-25-14)18-13-16-9-10-19(21(18)22(27)29-3)26(16)23(28)24-11-12-30-17-7-5-4-6-8-17/h4-8,16,19H,9-13H2,1-3H3,(H,24,28)/t16-,19+/m0/s1
InChIKeyJTMFNAQPJIYEHC-QFBILLFUSA-N
MW425.49 g/mol
LogP3.24
Rot. Bonds6

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

methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068324) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-phenoxyethylcarbamoyl)-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-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068324
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Namemethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-phenoxyethylcarbamoyl)-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)NCCOc1ccccc1
InChIInChI=1S/C23H27N3O5/c1-14-20(15(2)31-25-14)18-13-16-9-10-19(21(18)22(27)29-3)26(16)23(28)24-11-12-30-17-7-5-4-6-8-17/h4-8,16,19H,9-13H2,1-3H3,(H,24,28)/t16-,19+/m0/s1
InChIKeyJTMFNAQPJIYEHC-QFBILLFUSA-N
XLogP3.24
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(3-isopropoxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068213
(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-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068166
(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 3-(3,5-dimethylisoxazol-4-yl)-8-(isopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067638
(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-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068212
(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 8-(benzo[d][1,3]dioxol-5-ylmethylcarbamoyl)-3-(3,5-dimethylisoxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068265
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(2-(4-methoxyphenoxy)ethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068326

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-phenoxyethylcarbamoyl)-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-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068324) is methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-phenoxyethylcarbamoyl)-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-phenoxyethylcarbamoyl)-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-phenoxyethylcarbamoyl)-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)NCCOc1ccccc1.
What is the InChIKey of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is JTMFNAQPJIYEHC-QFBILLFUSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-14-20(15(2)31-25-14)18-13-16-9-10-19(21(18)22(27)29-3)26(16)23(28)24-11-12-30-17-7-5-4-6-8-17/h4-8,16,19H,9-13H2,1-3H3,(H,24,28)/t16-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).