tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

C17H28N4O2 — CID 97071790

IUPACtert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCn1ccnc1CN1CC[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)21-13-5-6-14(21)11-20(9-7-13)12-15-18-8-10-19(15)4/h8,10,13-14H,5-7,9,11-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyZYCLSORSUDQSHA-KGLIPLIRSA-N
MW320.44 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 97071790) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
PubChem CID97071790
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCn1ccnc1CN1CC[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)21-13-5-6-14(21)11-20(9-7-13)12-15-18-8-10-19(15)4/h8,10,13-14H,5-7,9,11-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyZYCLSORSUDQSHA-KGLIPLIRSA-N
XLogP2.39
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,6R)-3-[(5-methylpyrazin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 97073383
1-[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120968218
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
2-methyl-2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83197847
9-methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 131658712
tert-butyl 3-pyridin-2-yl-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71924163
tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 123747514
[(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95549340
tert-butyl 4-(2-ethylimidazol-1-yl)piperidine-1-carboxylate
CID 23084136
tert-butyl 3-[1-(methylamino)-2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092582
tert-butyl 3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973729

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (CID 97071790) is tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is Cn1ccnc1CN1CC[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The InChIKey is ZYCLSORSUDQSHA-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)21-13-5-6-14(21)11-20(9-7-13)12-15-18-8-10-19(15)4/h8,10,13-14H,5-7,9,11-12H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 97071790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).