tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H25N3O2 — CID 123747514

IUPACtert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILES[C-]#[N+]c1ccc(CN2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)24-18(23)22-16-9-10-17(22)13-21(12-16)11-14-5-7-15(20-4)8-6-14/h5-8,16-17H,9-13H2,1-3H3
InChIKeyBJDVTJGQHANPBI-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 123747514) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID123747514
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Nametert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILES[C-]#[N+]c1ccc(CN2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)24-18(23)22-16-9-10-17(22)13-21(12-16)11-14-5-7-15(20-4)8-6-14/h5-8,16-17H,9-13H2,1-3H3
InChIKeyBJDVTJGQHANPBI-UHFFFAOYSA-N
XLogP3.82
TPSA37.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate
CID 88862536
[4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 68733520
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
CID 25224206
tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639821
tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164809930
tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 97071790
tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 86803871
tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167494917
tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 97073383
tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate
CID 169449099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 123747514) is tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is [C-]#[N+]c1ccc(CN2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BJDVTJGQHANPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-19(2,3)24-18(23)22-16-9-10-17(22)13-21(12-16)11-14-5-7-15(20-4)8-6-14/h5-8,16-17H,9-13H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 123747514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).