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

C21H26N2O4 — CID 25067632

IUPACmethyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-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)NC(C)C
InChIInChI=1S/C21H26N2O4/c1-12(2)22-21(26)23-16-9-10-18(23)19(20(25)27-4)17(11-16)15-7-5-14(6-8-15)13(3)24/h5-8,12,16,18H,9-11H2,1-4H3,(H,22,26)/t16-,18+/m0/s1
InChIKeyOAEFZVONNKVIOA-FUHWJXTLSA-N
MW370.45 g/mol
LogP3.17
Rot. Bonds4

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

methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067632) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067632
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-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)NC(C)C
InChIInChI=1S/C21H26N2O4/c1-12(2)22-21(26)23-16-9-10-18(23)19(20(25)27-4)17(11-16)15-7-5-14(6-8-15)13(3)24/h5-8,12,16,18H,9-11H2,1-4H3,(H,22,26)/t16-,18+/m0/s1
InChIKeyOAEFZVONNKVIOA-FUHWJXTLSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067632) is methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-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)NC(C)C.
What is the InChIKey of methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is OAEFZVONNKVIOA-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-12(2)22-21(26)23-16-9-10-18(23)19(20(25)27-4)17(11-16)15-7-5-14(6-8-15)13(3)24/h5-8,12,16,18H,9-11H2,1-4H3,(H,22,26)/t16-,18+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).