9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate

C26H30N2O7 — CID 171936751

IUPAC9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
SMILESCCOC(=O)C1(NC(=O)OCc2ccccc2)CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C26H30N2O7/c1-2-33-23(29)26(27-24(30)34-15-19-9-5-3-6-10-19)13-21-17-32-18-22(14-26)28(21)25(31)35-16-20-11-7-4-8-12-20/h3-12,21-22H,2,13-18H2,1H3,(H,27,30)
InChIKeyDPYAWVZMJGAGEF-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.41
Rot. Bonds7

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

9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate (PubChem CID 171936751) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is 9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate.

Molecular Properties

Compound Name9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
PubChem CID171936751
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
SMILESCCOC(=O)C1(NC(=O)OCc2ccccc2)CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C26H30N2O7/c1-2-33-23(29)26(27-24(30)34-15-19-9-5-3-6-10-19)13-21-17-32-18-22(14-26)28(21)25(31)35-16-20-11-7-4-8-12-20/h3-12,21-22H,2,13-18H2,1H3,(H,27,30)
InChIKeyDPYAWVZMJGAGEF-UHFFFAOYSA-N
XLogP3.41
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-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-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936401
7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 171951087
benzyl 7-[2-(2-ethoxyethoxy)ethyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959469
9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171951039
benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952871
benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937213
benzyl 7-hydroxy-7-(4-methoxybutyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952071
benzyl 7-[(2-fluoro-3-methylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962266
benzyl 7-(3,5-dimethyl-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957888
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085

Frequently Asked Questions

What is the IUPAC name of 9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The IUPAC name of 9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate (CID 171936751) is 9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate.
What is the SMILES notation for 9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The canonical SMILES for 9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate is CCOC(=O)C1(NC(=O)OCc2ccccc2)CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of 9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The InChIKey is DPYAWVZMJGAGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-2-33-23(29)26(27-24(30)34-15-19-9-5-3-6-10-19)13-21-17-32-18-22(14-26)28(21)25(31)35-16-20-11-7-4-8-12-20/h3-12,21-22H,2,13-18H2,1H3,(H,27,30).
What are the key properties of 9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate has a molecular weight of 482.53 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate is sourced from PubChem (CID 171936751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).