tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate

C26H30N4O5 — CID 68725643

IUPACtert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc3c(c2)OCCO3)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C26H30N4O5/c1-26(2,3)35-25(32)30-11-10-17(15-20(30)23-28-18-6-4-5-7-19(18)29-23)27-24(31)16-8-9-21-22(14-16)34-13-12-33-21/h4-9,14,17,20H,10-13,15H2,1-3H3,(H,27,31)(H,28,29)/t17-,20-/m1/s1
InChIKeyIILKXXJWHBYRHX-YLJYHZDGSA-N
MW478.55 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate

tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate (PubChem CID 68725643) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
PubChem CID68725643
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Nametert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc3c(c2)OCCO3)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C26H30N4O5/c1-26(2,3)35-25(32)30-11-10-17(15-20(30)23-28-18-6-4-5-7-19(18)29-23)27-24(31)16-8-9-21-22(14-16)34-13-12-33-21/h4-9,14,17,20H,10-13,15H2,1-3H3,(H,27,31)(H,28,29)/t17-,20-/m1/s1
InChIKeyIILKXXJWHBYRHX-YLJYHZDGSA-N
XLogP4.20
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate with MolForge

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Related Compounds

N-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 67266369
(2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid
CID 68981094
N-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25167114
tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate
CID 87331158
N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 76559598
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 76559603
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 51270082
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide
CID 76559507
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
CID 59175200
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
tert-butyl (2S)-2-[6-(2-chloroacetyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate (CID 68725643) is tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc3c(c2)OCCO3)C[C@@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate?
The InChIKey is IILKXXJWHBYRHX-YLJYHZDGSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-26(2,3)35-25(32)30-11-10-17(15-20(30)23-28-18-6-4-5-7-19(18)29-23)27-24(31)16-8-9-21-22(14-16)34-13-12-33-21/h4-9,14,17,20H,10-13,15H2,1-3H3,(H,27,31)(H,28,29)/t17-,20-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate?
tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 68725643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).