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

C19H26N4O5 — CID 25068214

IUPACmethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-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)NCCNC(C)=O
InChIInChI=1S/C19H26N4O5/c1-10-16(11(2)28-22-10)14-9-13-5-6-15(17(14)18(25)27-4)23(13)19(26)21-8-7-20-12(3)24/h13,15H,5-9H2,1-4H3,(H,20,24)(H,21,26)/t13-,15+/m0/s1
InChIKeyHYJFSHJIIMANFT-DZGCQCFKSA-N
MW390.44 g/mol
LogP1.30
Rot. Bonds5

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

methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068214) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-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-(2-acetamidoethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068214
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Namemethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-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)NCCNC(C)=O
InChIInChI=1S/C19H26N4O5/c1-10-16(11(2)28-22-10)14-9-13-5-6-15(17(14)18(25)27-4)23(13)19(26)21-8-7-20-12(3)24/h13,15H,5-9H2,1-4H3,(H,20,24)(H,21,26)/t13-,15+/m0/s1
InChIKeyHYJFSHJIIMANFT-DZGCQCFKSA-N
XLogP1.30
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-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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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-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-(2-acetamidoethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068214) is methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-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-(2-acetamidoethylcarbamoyl)-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-(2-acetamidoethylcarbamoyl)-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)NCCNC(C)=O.
What is the InChIKey of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is HYJFSHJIIMANFT-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H26N4O5/c1-10-16(11(2)28-22-10)14-9-13-5-6-15(17(14)18(25)27-4)23(13)19(26)21-8-7-20-12(3)24/h13,15H,5-9H2,1-4H3,(H,20,24)(H,21,26)/t13-,15+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).