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

C22H26N2O5 — CID 102035467

IUPACmethyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@H]2CC[C@@H]1N2C(=O)N1CCOCC1
InChIInChI=1S/C22H26N2O5/c1-14(25)15-3-5-16(6-4-15)18-13-17-7-8-19(20(18)21(26)28-2)24(17)22(27)23-9-11-29-12-10-23/h3-6,17,19H,7-13H2,1-2H3/t17-,19+/m1/s1
InChIKeySOBWFUXGHJLZMJ-MJGOQNOKSA-N
MW398.46 g/mol
LogP2.50
Rot. Bonds3

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

methyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 102035467) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID102035467
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@H]2CC[C@@H]1N2C(=O)N1CCOCC1
InChIInChI=1S/C22H26N2O5/c1-14(25)15-3-5-16(6-4-15)18-13-17-7-8-19(20(18)21(26)28-2)24(17)22(27)23-9-11-29-12-10-23/h3-6,17,19H,7-13H2,1-2H3/t17-,19+/m1/s1
InChIKeySOBWFUXGHJLZMJ-MJGOQNOKSA-N
XLogP2.50
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 102035467) is methyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@H]2CC[C@@H]1N2C(=O)N1CCOCC1.
What is the InChIKey of methyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is SOBWFUXGHJLZMJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(25)15-3-5-16(6-4-15)18-13-17-7-8-19(20(18)21(26)28-2)24(17)22(27)23-9-11-29-12-10-23/h3-6,17,19H,7-13H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of methyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 102035467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).