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

C19H25N3O5 — CID 25067639

IUPACmethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(morpholine-4-carbonyl)-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)N1CCOCC1
InChIInChI=1S/C19H25N3O5/c1-11-16(12(2)27-20-11)14-10-13-4-5-15(17(14)18(23)25-3)22(13)19(24)21-6-8-26-9-7-21/h13,15H,4-10H2,1-3H3/t13-,15+/m0/s1
InChIKeyIVWUGAIKJAHHKX-DZGCQCFKSA-N
MW375.43 g/mol
LogP1.91
Rot. Bonds2

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

methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067639) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067639
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Namemethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(morpholine-4-carbonyl)-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)N1CCOCC1
InChIInChI=1S/C19H25N3O5/c1-11-16(12(2)27-20-11)14-10-13-4-5-15(17(14)18(23)25-3)22(13)19(24)21-6-8-26-9-7-21/h13,15H,4-10H2,1-3H3/t13-,15+/m0/s1
InChIKeyIVWUGAIKJAHHKX-DZGCQCFKSA-N
XLogP1.91
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(morpholine-4-carbonyl)-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)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067639) is methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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)N1CCOCC1.
What is the InChIKey of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is IVWUGAIKJAHHKX-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-11-16(12(2)27-20-11)14-10-13-4-5-15(17(14)18(23)25-3)22(13)19(24)21-6-8-26-9-7-21/h13,15H,4-10H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 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-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).