9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate

C18H24N2O5 — CID 171936401

IUPAC9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
SMILESCCOC(=O)C1(N)CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O5/c1-2-24-16(21)18(19)8-14-11-23-12-15(9-18)20(14)17(22)25-10-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12,19H2,1H3
InChIKeyRXWRWDWRZYWUMC-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.45
Rot. Bonds4

About 9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate

9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate (PubChem CID 171936401) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate.

Molecular Properties

Compound Name9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
PubChem CID171936401
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
SMILESCCOC(=O)C1(N)CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O5/c1-2-24-16(21)18(19)8-14-11-23-12-15(9-18)20(14)17(22)25-10-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12,19H2,1H3
InChIKeyRXWRWDWRZYWUMC-UHFFFAOYSA-N
XLogP1.45
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate with MolForge

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Related Compounds

9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936751
ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
CID 171936398
7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936399
benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937213
benzyl 7-[2-(2-ethoxyethoxy)ethyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959469
benzyl 7-(3,5-dimethyl-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957888
benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952871
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951286
benzyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958407
benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964374
benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952071

Frequently Asked Questions

What is the IUPAC name of 9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The IUPAC name of 9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate (CID 171936401) is 9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate.
What is the SMILES notation for 9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The canonical SMILES for 9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate is CCOC(=O)C1(N)CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of 9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The InChIKey is RXWRWDWRZYWUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-2-24-16(21)18(19)8-14-11-23-12-15(9-18)20(14)17(22)25-10-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12,19H2,1H3.
What are the key properties of 9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate has a molecular weight of 348.40 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate is sourced from PubChem (CID 171936401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).