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

C21H29N3O4 — CID 25068210

IUPACmethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-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)NC1CCCCC1
InChIInChI=1S/C21H29N3O4/c1-12-18(13(2)28-23-12)16-11-15-9-10-17(19(16)20(25)27-3)24(15)21(26)22-14-7-5-4-6-8-14/h14-15,17H,4-11H2,1-3H3,(H,22,26)/t15-,17+/m0/s1
InChIKeyLROMADDFVWJFRT-DOTOQJQBSA-N
MW387.48 g/mol
LogP3.50
Rot. Bonds3

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

methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068210) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068210
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namemethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-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)NC1CCCCC1
InChIInChI=1S/C21H29N3O4/c1-12-18(13(2)28-23-12)16-11-15-9-10-17(19(16)20(25)27-3)24(15)21(26)22-14-7-5-4-6-8-14/h14-15,17H,4-11H2,1-3H3,(H,22,26)/t15-,17+/m0/s1
InChIKeyLROMADDFVWJFRT-DOTOQJQBSA-N
XLogP3.50
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1R,5S)-methyl 8-(cyclopropylcarbamoyl)-3-(3,5-dimethylisoxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068165
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068167
(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-(cyclopropylmethylcarbamoyl)-3-(3,5-dimethylisoxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067637
(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-(isopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067638
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067639
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068162
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068169
(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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068210) is methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-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)NC1CCCCC1.
What is the InChIKey of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is LROMADDFVWJFRT-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-12-18(13(2)28-23-12)16-11-15-9-10-17(19(16)20(25)27-3)24(15)21(26)22-14-7-5-4-6-8-14/h14-15,17H,4-11H2,1-3H3,(H,22,26)/t15-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).