ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate

C17H30N2O4 — CID 15357285

IUPACditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CN(C(=O)OC(C)(C)C)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H30N2O4/c1-16(2,3)22-14(20)18-11-19(15(21)23-17(4,5)6)13-10-8-7-9-12(13)18/h12-13H,7-11H2,1-6H3/t12-,13-/m1/s1
InChIKeyZKDQRZKUWOPNGD-CHWSQXEVSA-N
MW326.44 g/mol
LogP3.74
Rot. Bonds

About ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate

ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate (PubChem CID 15357285) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
PubChem CID15357285
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Nameditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CN(C(=O)OC(C)(C)C)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H30N2O4/c1-16(2,3)22-14(20)18-11-19(15(21)23-17(4,5)6)13-10-8-7-9-12(13)18/h12-13H,7-11H2,1-6H3/t12-,13-/m1/s1
InChIKeyZKDQRZKUWOPNGD-CHWSQXEVSA-N
XLogP3.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate?
The IUPAC name of ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate (CID 15357285) is ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CN(C(=O)OC(C)(C)C)[C@@H]2CCCC[C@H]21.
What is the InChIKey of ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate?
The InChIKey is ZKDQRZKUWOPNGD-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-16(2,3)22-14(20)18-11-19(15(21)23-17(4,5)6)13-10-8-7-9-12(13)18/h12-13H,7-11H2,1-6H3/t12-,13-/m1/s1.
What are the key properties of ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate?
ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate has a molecular weight of 326.44 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate is sourced from PubChem (CID 15357285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).