ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate

C23H31NO6 — CID 170188192

IUPACethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate
SMILESCCOC(=O)C(COC1CCOCC1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H31NO6/c1-2-28-22(25)20(14-29-17-9-11-27-12-10-17)30-23(26)24-21-18-7-3-5-15(18)13-16-6-4-8-19(16)21/h13,17,20H,2-12,14H2,1H3,(H,24,26)
InChIKeyBCLBEXJQBCUUHB-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.34
Rot. Bonds7

About ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate

ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate (PubChem CID 170188192) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate.

Molecular Properties

Compound Nameethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate
PubChem CID170188192
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Nameethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate
SMILESCCOC(=O)C(COC1CCOCC1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H31NO6/c1-2-28-22(25)20(14-29-17-9-11-27-12-10-17)30-23(26)24-21-18-7-3-5-15(18)13-16-6-4-8-19(16)21/h13,17,20H,2-12,14H2,1H3,(H,24,26)
InChIKeyBCLBEXJQBCUUHB-UHFFFAOYSA-N
XLogP3.34
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate?
The IUPAC name of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate (CID 170188192) is ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate.
What is the SMILES notation for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate?
The canonical SMILES for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate is CCOC(=O)C(COC1CCOCC1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate?
The InChIKey is BCLBEXJQBCUUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6/c1-2-28-22(25)20(14-29-17-9-11-27-12-10-17)30-23(26)24-21-18-7-3-5-15(18)13-16-6-4-8-19(16)21/h13,17,20H,2-12,14H2,1H3,(H,24,26).
What are the key properties of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate?
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate has a molecular weight of 417.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate is sourced from PubChem (CID 170188192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).