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

C18H23N3O4 — CID 25068165

IUPACmethyl (1R,5S)-8-(cyclopropylcarbamoyl)-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)NC1CC1
InChIInChI=1S/C18H23N3O4/c1-9-15(10(2)25-20-9)13-8-12-6-7-14(16(13)17(22)24-3)21(12)18(23)19-11-4-5-11/h11-12,14H,4-8H2,1-3H3,(H,19,23)/t12-,14+/m0/s1
InChIKeyRDIUKHZKYWJQKB-GXTWGEPZSA-N
MW345.40 g/mol
LogP2.33
Rot. Bonds3

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

methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068165) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (1R,5S)-8-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068165
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl (1R,5S)-8-(cyclopropylcarbamoyl)-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)NC1CC1
InChIInChI=1S/C18H23N3O4/c1-9-15(10(2)25-20-9)13-8-12-6-7-14(16(13)17(22)24-3)21(12)18(23)19-11-4-5-11/h11-12,14H,4-8H2,1-3H3,(H,19,23)/t12-,14+/m0/s1
InChIKeyRDIUKHZKYWJQKB-GXTWGEPZSA-N
XLogP2.33
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068165) is methyl (1R,5S)-8-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-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)NC1CC1.
What is the InChIKey of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is RDIUKHZKYWJQKB-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-9-15(10(2)25-20-9)13-8-12-6-7-14(16(13)17(22)24-3)21(12)18(23)19-11-4-5-11/h11-12,14H,4-8H2,1-3H3,(H,19,23)/t12-,14+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.33, 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-(cyclopropylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).