ethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate

C19H30AlNO6 — CID 163966669

IUPACethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CN(C(=O)OC(C)(C)C)C(C)([AlH2])OCO)cc1
InChIInChI=1S/C19H28NO6.Al.2H/c1-6-24-17(22)11-15-7-9-16(10-8-15)12-20(14(2)25-13-21)18(23)26-19(3,4)5;;;/h7-10,21H,6,11-13H2,1-5H3;;;
InChIKeySMJUEQWCPHJFQV-UHFFFAOYSA-N
MW395.43 g/mol
LogP1.80
Rot. Bonds8

About ethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate

ethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate (PubChem CID 163966669) has the molecular formula C19H30AlNO6 and a molecular weight of 395.43 g/mol. Its IUPAC name is ethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate
PubChem CID163966669
Molecular FormulaC19H30AlNO6
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Nameethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CN(C(=O)OC(C)(C)C)C(C)([AlH2])OCO)cc1
InChIInChI=1S/C19H28NO6.Al.2H/c1-6-24-17(22)11-15-7-9-16(10-8-15)12-20(14(2)25-13-21)18(23)26-19(3,4)5;;;/h7-10,21H,6,11-13H2,1-5H3;;;
InChIKeySMJUEQWCPHJFQV-UHFFFAOYSA-N
XLogP1.80
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate (CID 163966669) is ethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate is CCOC(=O)Cc1ccc(CN(C(=O)OC(C)(C)C)C(C)([AlH2])OCO)cc1.
What is the InChIKey of ethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate?
The InChIKey is SMJUEQWCPHJFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO6.Al.2H/c1-6-24-17(22)11-15-7-9-16(10-8-15)12-20(14(2)25-13-21)18(23)26-19(3,4)5;;;/h7-10,21H,6,11-13H2,1-5H3;;;.
What are the key properties of ethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate?
ethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate has a molecular weight of 395.43 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[1-alumanyl-1-(hydroxymethoxy)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 163966669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).