tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C28H31N3O5 — CID 171951136

IUPACtert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C#N)(NC(=O)OCC1c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C28H31N3O5/c1-27(2,3)36-26(33)31-18-12-28(17-29,13-19(31)15-34-14-18)30-25(32)35-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,18-19,24H,12-16H2,1-3H3,(H,30,32)
InChIKeyBCVFXLSWSSCFBX-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171951136) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171951136
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Nametert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C#N)(NC(=O)OCC1c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C28H31N3O5/c1-27(2,3)36-26(33)31-18-12-28(17-29,13-19(31)15-34-14-18)30-25(32)35-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,18-19,24H,12-16H2,1-3H3,(H,30,32)
InChIKeyBCVFXLSWSSCFBX-UHFFFAOYSA-N
XLogP4.59
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

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
7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 171951087
9H-fluoren-9-ylmethyl 7-(5-cyano-2-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953984
9H-fluoren-9-ylmethyl 3-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936586
9H-fluoren-9-ylmethyl 7-hydroxy-7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952340
tert-butyl 7-(2-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957837
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936489
7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936399
9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956673
2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid
CID 171951541
9H-fluoren-9-ylmethyl 3-amino-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171951136) is tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C#N)(NC(=O)OCC1c3ccccc3-c3ccccc31)C2.
What is the InChIKey of tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is BCVFXLSWSSCFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-27(2,3)36-26(33)31-18-12-28(17-29,13-19(31)15-34-14-18)30-25(32)35-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,18-19,24H,12-16H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-cyano-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171951136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).