tert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate

C19H26FN3O2 — CID 173093788

IUPACtert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1/C(=N/Cc2cccc(F)c2)N[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H26FN3O2/c1-19(2,3)25-18(24)23-16-10-5-4-9-15(16)22-17(23)21-12-13-7-6-8-14(20)11-13/h6-8,11,15-16H,4-5,9-10,12H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyQJGNHPHUBNDNJT-JKSUJKDBSA-N
MW347.43 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate

tert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate (PubChem CID 173093788) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is tert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate
PubChem CID173093788
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Nametert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1/C(=N/Cc2cccc(F)c2)N[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H26FN3O2/c1-19(2,3)25-18(24)23-16-10-5-4-9-15(16)22-17(23)21-12-13-7-6-8-14(20)11-13/h6-8,11,15-16H,4-5,9-10,12H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyQJGNHPHUBNDNJT-JKSUJKDBSA-N
XLogP3.83
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3aR,7aS)-2-[(3-fluorophenyl)methylamino]-3a,4,5,6,7,7a-hexahydrobenzimidazole-1-carboxylate
CID 68569166
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111877026
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl (3aR,6aS)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazole-3-carboxylate
CID 58464091
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173146
tert-butyl (2R)-2-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167079
tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate
CID 178143440
tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 123134884
tert-butyl 2-[4-(3-fluorophenyl)butan-2-yl]pyrazolidine-1-carboxylate
CID 119040774
tert-butyl 2-[[(3-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 71631388

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate (CID 173093788) is tert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate is CC(C)(C)OC(=O)N1/C(=N/Cc2cccc(F)c2)N[C@H]2CCCC[C@H]21.
What is the InChIKey of tert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate?
The InChIKey is QJGNHPHUBNDNJT-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-19(2,3)25-18(24)23-16-10-5-4-9-15(16)22-17(23)21-12-13-7-6-8-14(20)11-13/h6-8,11,15-16H,4-5,9-10,12H2,1-3H3,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of tert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate?
tert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate has a molecular weight of 347.43 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aR)-2-[(3-fluorophenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-1-carboxylate is sourced from PubChem (CID 173093788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).