tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate

C17H29N3O2 — CID 66786184

IUPACtert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C2=NC3CCCCC3N2)C1
InChIInChI=1S/C17H29N3O2/c1-17(2,3)22-16(21)20-10-6-7-12(11-20)15-18-13-8-4-5-9-14(13)19-15/h12-14H,4-11H2,1-3H3,(H,18,19)
InChIKeyBCOOINLWZBDEJM-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.95
Rot. Bonds1

About tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate

tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate (PubChem CID 66786184) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
PubChem CID66786184
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nametert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C2=NC3CCCCC3N2)C1
InChIInChI=1S/C17H29N3O2/c1-17(2,3)22-16(21)20-10-6-7-12(11-20)15-18-13-8-4-5-9-14(13)19-15/h12-14H,4-11H2,1-3H3,(H,18,19)
InChIKeyBCOOINLWZBDEJM-UHFFFAOYSA-N
XLogP2.95
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate (CID 66786184) is tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C2=NC3CCCCC3N2)C1.
What is the InChIKey of tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate?
The InChIKey is BCOOINLWZBDEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-17(2,3)22-16(21)20-10-6-7-12(11-20)15-18-13-8-4-5-9-14(13)19-15/h12-14H,4-11H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate?
tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate has a molecular weight of 307.44 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 66786184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).