ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate

C26H30N2O3 — CID 46904762

IUPACethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate
SMILESCCOC(=O)c1cccc(C2=C(CNC(C)=O)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIInChI=1S/C26H30N2O3/c1-3-31-26(30)21-11-7-10-20(14-21)23-15-22-12-13-25(24(23)16-27-18(2)29)28(22)17-19-8-5-4-6-9-19/h4-11,14,22,25H,3,12-13,15-17H2,1-2H3,(H,27,29)/t22-,25+/m0/s1
InChIKeyKMDYPBHPFUCPMT-WIOPSUGQSA-N
MW418.54 g/mol
LogP4.19
Rot. Bonds7

About ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate

ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate (PubChem CID 46904762) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate
PubChem CID46904762
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Nameethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate
SMILESCCOC(=O)c1cccc(C2=C(CNC(C)=O)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIInChI=1S/C26H30N2O3/c1-3-31-26(30)21-11-7-10-20(14-21)23-15-22-12-13-25(24(23)16-27-18(2)29)28(22)17-19-8-5-4-6-9-19/h4-11,14,22,25H,3,12-13,15-17H2,1-2H3,(H,27,29)/t22-,25+/m0/s1
InChIKeyKMDYPBHPFUCPMT-WIOPSUGQSA-N
XLogP4.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate?
The IUPAC name of ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate (CID 46904762) is ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate.
What is the SMILES notation for ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate?
The canonical SMILES for ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate is CCOC(=O)c1cccc(C2=C(CNC(C)=O)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1.
What is the InChIKey of ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate?
The InChIKey is KMDYPBHPFUCPMT-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-3-31-26(30)21-11-7-10-20(14-21)23-15-22-12-13-25(24(23)16-27-18(2)29)28(22)17-19-8-5-4-6-9-19/h4-11,14,22,25H,3,12-13,15-17H2,1-2H3,(H,27,29)/t22-,25+/m0/s1.
What are the key properties of ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate?
ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate has a molecular weight of 418.54 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,5S)-2-(acetamidomethyl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate is sourced from PubChem (CID 46904762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).