ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate

C26H31NO4 — CID 70082490

IUPACethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate
SMILESCCOC(=O)C(C[C@H]1C[C@@H]2c3ccccc3[C@@H]1CC21OCCO1)NCc1ccccc1
InChIInChI=1S/C26H31NO4/c1-2-29-25(28)24(27-17-18-8-4-3-5-9-18)15-19-14-23-21-11-7-6-10-20(21)22(19)16-26(23)30-12-13-31-26/h3-11,19,22-24,27H,2,12-17H2,1H3/t19-,22-,23-,24?/m1/s1
InChIKeyMCSJKHHPNOFALO-IVUSVLSZSA-N
MW421.54 g/mol
LogP4.13
Rot. Bonds7

About ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate

ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate (PubChem CID 70082490) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate
PubChem CID70082490
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Nameethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate
SMILESCCOC(=O)C(C[C@H]1C[C@@H]2c3ccccc3[C@@H]1CC21OCCO1)NCc1ccccc1
InChIInChI=1S/C26H31NO4/c1-2-29-25(28)24(27-17-18-8-4-3-5-9-18)15-19-14-23-21-11-7-6-10-20(21)22(19)16-26(23)30-12-13-31-26/h3-11,19,22-24,27H,2,12-17H2,1H3/t19-,22-,23-,24?/m1/s1
InChIKeyMCSJKHHPNOFALO-IVUSVLSZSA-N
XLogP4.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate?
The IUPAC name of ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate (CID 70082490) is ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate.
What is the SMILES notation for ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate?
The canonical SMILES for ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate is CCOC(=O)C(C[C@H]1C[C@@H]2c3ccccc3[C@@H]1CC21OCCO1)NCc1ccccc1.
What is the InChIKey of ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate?
The InChIKey is MCSJKHHPNOFALO-IVUSVLSZSA-N. The full InChI is InChI=1S/C26H31NO4/c1-2-29-25(28)24(27-17-18-8-4-3-5-9-18)15-19-14-23-21-11-7-6-10-20(21)22(19)16-26(23)30-12-13-31-26/h3-11,19,22-24,27H,2,12-17H2,1H3/t19-,22-,23-,24?/m1/s1.
What are the key properties of ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate?
ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate has a molecular weight of 421.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-3-[(1'R,8'R,9'R)-spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-yl]propanoate is sourced from PubChem (CID 70082490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).