3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate

C16H27N3O4 — CID 23569421

IUPAC3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
SMILESC=CCOC(=O)N1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2N
InChIInChI=1S/C16H27N3O4/c1-5-6-22-14(20)18-7-11-9-19(10-12(8-18)13(11)17)15(21)23-16(2,3)4/h5,11-13H,1,6-10,17H2,2-4H3
InChIKeyZPEUIMWSCOWIAY-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.43
Rot. Bonds2

About 3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate

3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate (PubChem CID 23569421) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
PubChem CID23569421
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
SMILESC=CCOC(=O)N1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2N
InChIInChI=1S/C16H27N3O4/c1-5-6-22-14(20)18-7-11-9-19(10-12(8-18)13(11)17)15(21)23-16(2,3)4/h5,11-13H,1,6-10,17H2,2-4H3
InChIKeyZPEUIMWSCOWIAY-UHFFFAOYSA-N
XLogP1.43
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
CID 126573329
tert-butyl 8-ethenyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 130340834
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892
(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170756263
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 57019319
tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 97294954
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
tert-butyl 9-(hydroxymethyl)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 115050185
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
CID 146382617

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate (CID 23569421) is 3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate is C=CCOC(=O)N1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2N.
What is the InChIKey of 3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?
The InChIKey is ZPEUIMWSCOWIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-5-6-22-14(20)18-7-11-9-19(10-12(8-18)13(11)17)15(21)23-16(2,3)4/h5,11-13H,1,6-10,17H2,2-4H3.
What are the key properties of 3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate has a molecular weight of 325.41 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate is sourced from PubChem (CID 23569421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).