methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate

C24H34N2O5 — CID 166466274

IUPACmethyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
SMILESC=CC1([C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)OC)[C@H]2C=C[C@@H]3C2)CCC1
InChIInChI=1S/C24H34N2O5/c1-6-24(10-7-11-24)19(25-22(29)31-23(2,3)4)20(27)26-13-16-14-8-9-15(12-14)17(16)18(26)21(28)30-5/h6,8-9,14-19H,1,7,10-13H2,2-5H3,(H,25,29)/t14-,15+,16-,17+,18+,19-/m1/s1
InChIKeyXZNNQWUGMBRDHZ-UWVPOSKDSA-N
MW430.55 g/mol
LogP3.06
Rot. Bonds5

About methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate

methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate (PubChem CID 166466274) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
PubChem CID166466274
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Namemethyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
SMILESC=CC1([C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)OC)[C@H]2C=C[C@@H]3C2)CCC1
InChIInChI=1S/C24H34N2O5/c1-6-24(10-7-11-24)19(25-22(29)31-23(2,3)4)20(27)26-13-16-14-8-9-15(12-14)17(16)18(26)21(28)30-5/h6,8-9,14-19H,1,7,10-13H2,2-5H3,(H,25,29)/t14-,15+,16-,17+,18+,19-/m1/s1
InChIKeyXZNNQWUGMBRDHZ-UWVPOSKDSA-N
XLogP3.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
The IUPAC name of methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate (CID 166466274) is methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate is C=CC1([C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)OC)[C@H]2C=C[C@@H]3C2)CCC1.
What is the InChIKey of methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
The InChIKey is XZNNQWUGMBRDHZ-UWVPOSKDSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-6-24(10-7-11-24)19(25-22(29)31-23(2,3)4)20(27)26-13-16-14-8-9-15(12-14)17(16)18(26)21(28)30-5/h6,8-9,14-19H,1,7,10-13H2,2-5H3,(H,25,29)/t14-,15+,16-,17+,18+,19-/m1/s1.
What are the key properties of methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,6R,7S)-4-[(2S)-2-(1-ethenylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate is sourced from PubChem (CID 166466274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).