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

C22H26N2O4 — CID 25067631

IUPACmethyl (1R,5S)-3-(4-acetylphenyl)-8-(cyclopropylmethylcarbamoyl)-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)NCC1CC1
InChIInChI=1S/C22H26N2O4/c1-13(25)15-5-7-16(8-6-15)18-11-17-9-10-19(20(18)21(26)28-2)24(17)22(27)23-12-14-3-4-14/h5-8,14,17,19H,3-4,9-12H2,1-2H3,(H,23,27)/t17-,19+/m0/s1
InChIKeyKPWBJHCEFWSDGG-PKOBYXMFSA-N
MW382.46 g/mol
LogP3.17
Rot. Bonds5

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

methyl (1R,5S)-3-(4-acetylphenyl)-8-(cyclopropylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067631) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-acetylphenyl)-8-(cyclopropylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(cyclopropylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067631
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(cyclopropylmethylcarbamoyl)-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)NCC1CC1
InChIInChI=1S/C22H26N2O4/c1-13(25)15-5-7-16(8-6-15)18-11-17-9-10-19(20(18)21(26)28-2)24(17)22(27)23-12-14-3-4-14/h5-8,14,17,19H,3-4,9-12H2,1-2H3,(H,23,27)/t17-,19+/m0/s1
InChIKeyKPWBJHCEFWSDGG-PKOBYXMFSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
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-(cyclopropylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-(cyclopropylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067631) is methyl (1R,5S)-3-(4-acetylphenyl)-8-(cyclopropylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-acetylphenyl)-8-(cyclopropylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-acetylphenyl)-8-(cyclopropylmethylcarbamoyl)-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)NCC1CC1.
What is the InChIKey of methyl (1R,5S)-3-(4-acetylphenyl)-8-(cyclopropylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is KPWBJHCEFWSDGG-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-13(25)15-5-7-16(8-6-15)18-11-17-9-10-19(20(18)21(26)28-2)24(17)22(27)23-12-14-3-4-14/h5-8,14,17,19H,3-4,9-12H2,1-2H3,(H,23,27)/t17-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-acetylphenyl)-8-(cyclopropylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-acetylphenyl)-8-(cyclopropylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.17, 5 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-(cyclopropylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).