7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate

C25H28N2O5 — CID 171936399

IUPAC7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
SMILESCCOC(=O)C1(N)CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28N2O5/c1-2-31-23(28)25(26)11-16-13-30-14-17(12-25)27(16)24(29)32-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22H,2,11-15,26H2,1H3
InChIKeyIBGZTGQPHKGIMQ-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.06
Rot. Bonds4

About 7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate

7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate (PubChem CID 171936399) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate.

Molecular Properties

Compound Name7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
PubChem CID171936399
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
SMILESCCOC(=O)C1(N)CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28N2O5/c1-2-31-23(28)25(26)11-16-13-30-14-17(12-25)27(16)24(29)32-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22H,2,11-15,26H2,1H3
InChIKeyIBGZTGQPHKGIMQ-UHFFFAOYSA-N
XLogP3.06
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
9H-fluoren-9-ylmethyl 7-hydroxy-7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952340
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
9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962289
9H-fluoren-9-ylmethyl 7-(4-fluoro-3,5-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962362
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958405
9H-fluoren-9-ylmethyl 7-(5-fluoro-2-methylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959252
9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964543
9H-fluoren-9-ylmethyl 3-amino-3-carbamoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936457
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964421
ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
CID 171936398
9H-fluoren-9-ylmethyl 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959517

Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The IUPAC name of 7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate (CID 171936399) is 7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate.
What is the SMILES notation for 7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The canonical SMILES for 7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate is CCOC(=O)C1(N)CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The InChIKey is IBGZTGQPHKGIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-2-31-23(28)25(26)11-16-13-30-14-17(12-25)27(16)24(29)32-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22H,2,11-15,26H2,1H3.
What are the key properties of 7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate is sourced from PubChem (CID 171936399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).