ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate

C19H25NO4 — CID 54703255

IUPACethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C2CCC(COCc3ccccc3)N(C1)C2
InChIInChI=1S/C19H25NO4/c1-2-24-19(22)17-11-20-10-15(18(17)21)8-9-16(20)13-23-12-14-6-4-3-5-7-14/h3-7,15-16,21H,2,8-13H2,1H3
InChIKeyKRSHRUZQVMGVMI-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.67
Rot. Bonds6

About ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate

ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate (PubChem CID 54703255) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate
PubChem CID54703255
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C2CCC(COCc3ccccc3)N(C1)C2
InChIInChI=1S/C19H25NO4/c1-2-24-19(22)17-11-20-10-15(18(17)21)8-9-16(20)13-23-12-14-6-4-3-5-7-14/h3-7,15-16,21H,2,8-13H2,1H3
InChIKeyKRSHRUZQVMGVMI-UHFFFAOYSA-N
XLogP2.67
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate (CID 54703255) is ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate is CCOC(=O)C1=C(O)C2CCC(COCc3ccccc3)N(C1)C2.
What is the InChIKey of ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate?
The InChIKey is KRSHRUZQVMGVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-2-24-19(22)17-11-20-10-15(18(17)21)8-9-16(20)13-23-12-14-6-4-3-5-7-14/h3-7,15-16,21H,2,8-13H2,1H3.
What are the key properties of ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate?
ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate is sourced from PubChem (CID 54703255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).