tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C22H32N2O2 — CID 11581219

IUPACtert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=CC[C@H]1[C@@H]2C[C@@H](CN(Cc3ccccc3)C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O2/c1-5-9-20-19-12-18(15-24(20)21(25)26-22(2,3)4)14-23(16-19)13-17-10-7-6-8-11-17/h5-8,10-11,18-20H,1,9,12-16H2,2-4H3/t18-,19+,20-/m0/s1
InChIKeyKJAVQAFXHQXUAS-ZCNNSNEGSA-N
MW356.51 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 11581219) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID11581219
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Nametert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=CC[C@H]1[C@@H]2C[C@@H](CN(Cc3ccccc3)C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O2/c1-5-9-20-19-12-18(15-24(20)21(25)26-22(2,3)4)14-23(16-19)13-17-10-7-6-8-11-17/h5-8,10-11,18-20H,1,9,12-16H2,2-4H3/t18-,19+,20-/m0/s1
InChIKeyKJAVQAFXHQXUAS-ZCNNSNEGSA-N
XLogP4.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 155904318
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 22121946
tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 70153591
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793323
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
CID 158728970
CID 158728970
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate
CID 126574162
tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 163245986

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 11581219) is tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is C=CC[C@H]1[C@@H]2C[C@@H](CN(Cc3ccccc3)C2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is KJAVQAFXHQXUAS-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-5-9-20-19-12-18(15-24(20)21(25)26-22(2,3)4)14-23(16-19)13-17-10-7-6-8-11-17/h5-8,10-11,18-20H,1,9,12-16H2,2-4H3/t18-,19+,20-/m0/s1.
What are the key properties of tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 356.51 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 11581219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).