tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate

C22H30N4O3 — CID 25350437

IUPACtert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESC[C@@H](NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H30N4O3/c1-16(17-7-9-19(10-8-17)26-13-11-23-15-26)24-20(27)18-6-5-12-25(14-18)21(28)29-22(2,3)4/h7-11,13,15-16,18H,5-6,12,14H2,1-4H3,(H,24,27)/t16-,18-/m1/s1
InChIKeyDJIUODHUZQPYFO-SJLPKXTDSA-N
MW398.51 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 25350437) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID25350437
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESC[C@@H](NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H30N4O3/c1-16(17-7-9-19(10-8-17)26-13-11-23-15-26)24-20(27)18-6-5-12-25(14-18)21(28)29-22(2,3)4/h7-11,13,15-16,18H,5-6,12,14H2,1-4H3,(H,24,27)/t16-,18-/m1/s1
InChIKeyDJIUODHUZQPYFO-SJLPKXTDSA-N
XLogP3.70
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[1-(4-bromophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24515347
N-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 9118452
(3R)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 51684056
1-(2,2-dimethylpropanoyl)-N-[1-(4-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 47986994
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 92509475
1-(2,2-dimethylpropanoyl)-N-(1-phenylethyl)piperidine-3-carboxamide
CID 47984430
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 41139085
tert-butyl 3-(2,3-dimethylbutan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 160697119
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate (CID 25350437) is tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate is C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is DJIUODHUZQPYFO-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-16(17-7-9-19(10-8-17)26-13-11-23-15-26)24-20(27)18-6-5-12-25(14-18)21(28)29-22(2,3)4/h7-11,13,15-16,18H,5-6,12,14H2,1-4H3,(H,24,27)/t16-,18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 25350437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).