tert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate

C18H28N4O4 — CID 16746567

IUPACtert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
SMILESCC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28N4O4/c1-11-6-8-22(9-7-11)16(24)14-13(19-10-20-14)15(23)21-12(2)17(25)26-18(3,4)5/h10-12H,6-9H2,1-5H3,(H,19,20)(H,21,23)/t12-/m0/s1
InChIKeyXUIOXNXMIJBDII-LBPRGKRZSA-N
MW364.45 g/mol
LogP1.74
Rot. Bonds4

About tert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate

tert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate (PubChem CID 16746567) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
PubChem CID16746567
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Nametert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
SMILESCC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28N4O4/c1-11-6-8-22(9-7-11)16(24)14-13(19-10-20-14)15(23)21-12(2)17(25)26-18(3,4)5/h10-12H,6-9H2,1-5H3,(H,19,20)(H,21,23)/t12-/m0/s1
InChIKeyXUIOXNXMIJBDII-LBPRGKRZSA-N
XLogP1.74
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate (CID 16746567) is tert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate is CC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The InChIKey is XUIOXNXMIJBDII-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-11-6-8-22(9-7-11)16(24)14-13(19-10-20-14)15(23)21-12(2)17(25)26-18(3,4)5/h10-12H,6-9H2,1-5H3,(H,19,20)(H,21,23)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
tert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate has a molecular weight of 364.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 16746567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).