tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate

C22H28N4O5 — CID 42628387

IUPACtert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate
SMILESC[C@H](OC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1
InChIInChI=1S/C22H28N4O5/c1-15(16-8-6-5-7-9-16)30-20(28)18-17(23-14-24-18)19(27)25-10-12-26(13-11-25)21(29)31-22(2,3)4/h5-9,14-15H,10-13H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyJOLKYCVJYRIEKT-HNNXBMFYSA-N
MW428.49 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 42628387) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID42628387
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Nametert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate
SMILESC[C@H](OC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1
InChIInChI=1S/C22H28N4O5/c1-15(16-8-6-5-7-9-16)30-20(28)18-17(23-14-24-18)19(27)25-10-12-26(13-11-25)21(29)31-22(2,3)4/h5-9,14-15H,10-13H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyJOLKYCVJYRIEKT-HNNXBMFYSA-N
XLogP3.02
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ilp-IV-15
CID 16746610
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
(phenylmethyl) (2S)-2-[[5-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-1H-imidazol-4-yl]carbonylamino]-4-methyl-pentanoate
CID 16746565
Ilp-III-3
CID 24793486
ethyl 4-{[(2-methylphenyl)amino]carbonyl}-1H-imidazole-5-carboxylate
CID 572364
(2S)-2-[[4-[[(1S)-2-tert-butoxy-2-keto-1-methyl-ethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methyl-valeric acid benzyl ester
CID 16746570
Ilp-IV-38
CID 16746594
Ilp-II-109
CID 24793387
Ilp-II-60
CID 16196393
Ilp-II-3
CID 16196394
tert-butyl (2S)-3-phenyl-2-[[4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
CID 16196399
Ilp-II-71
CID 16196404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate (CID 42628387) is tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate is C[C@H](OC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is JOLKYCVJYRIEKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-15(16-8-6-5-7-9-16)30-20(28)18-17(23-14-24-18)19(27)25-10-12-26(13-11-25)21(29)31-22(2,3)4/h5-9,14-15H,10-13H2,1-4H3,(H,23,24)/t15-/m0/s1.
What are the key properties of tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(1S)-1-phenylethoxy]carbonyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42628387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).