tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate

C20H28N4O3 — CID 39966598

IUPACtert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESC[C@@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H28N4O3/c1-13(17-22-15-7-5-6-8-16(15)23-17)21-18(25)14-9-11-24(12-10-14)19(26)27-20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,21,25)(H,22,23)/t13-/m1/s1
InChIKeyFPBAPZFRZKMKJO-CYBMUJFWSA-N
MW372.47 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 39966598) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID39966598
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nametert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESC[C@@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H28N4O3/c1-13(17-22-15-7-5-6-8-16(15)23-17)21-18(25)14-9-11-24(12-10-14)19(26)27-20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,21,25)(H,22,23)/t13-/m1/s1
InChIKeyFPBAPZFRZKMKJO-CYBMUJFWSA-N
XLogP3.39
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 78806775
4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672761
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide;dihydrochloride
CID 119834530
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 51939861
1-N-[1-(1H-benzimidazol-2-yl)ethyl]-4-N-(3,4-dichlorophenyl)piperidine-1,4-dicarboxamide
CID 171336437
tert-butyl 4-[1-(1-benzofuran-2-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 46612716
N-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 18116519
tert-butyl 4-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-1-carboxylate
CID 137216345
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methyloxolane-2-carboxamide
CID 81449437
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-ethylpyrrolidine-1-carboxamide
CID 124589881
1-acetyl-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]piperidine-4-carboxamide
CID 9116736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate (CID 39966598) is tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate is C[C@@H](NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is FPBAPZFRZKMKJO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13(17-22-15-7-5-6-8-16(15)23-17)21-18(25)14-9-11-24(12-10-14)19(26)27-20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,21,25)(H,22,23)/t13-/m1/s1.
What are the key properties of tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 39966598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).