tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate

C17H28N4O5 — CID 70859855

IUPACtert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)[nH]c1C(C)O
InChIInChI=1S/C17H28N4O5/c1-6-25-14(23)13-12(11(2)22)18-15(19-13)20-7-9-21(10-8-20)16(24)26-17(3,4)5/h11,22H,6-10H2,1-5H3,(H,18,19)
InChIKeyRQHCEEHSUDCUFY-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.70
Rot. Bonds4

About tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate (PubChem CID 70859855) has the molecular formula C17H28N4O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate
PubChem CID70859855
Molecular FormulaC17H28N4O5
Molecular Weight368.43 g/mol
Exact Mass368.21
IUPAC Nametert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)[nH]c1C(C)O
InChIInChI=1S/C17H28N4O5/c1-6-25-14(23)13-12(11(2)22)18-15(19-13)20-7-9-21(10-8-20)16(24)26-17(3,4)5/h11,22H,6-10H2,1-5H3,(H,18,19)
InChIKeyRQHCEEHSUDCUFY-UHFFFAOYSA-N
XLogP1.70
TPSA107.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazine-1-carboxylate
CID 137307991
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229542
5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate
CID 118614041
7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
CID 170778463
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
ethyl 6-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-benzoxazole-3-carboxylate
CID 58834821
ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxylate
CID 135353198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate (CID 70859855) is tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate is CCOC(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)[nH]c1C(C)O.
What is the InChIKey of tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is RQHCEEHSUDCUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O5/c1-6-25-14(23)13-12(11(2)22)18-15(19-13)20-7-9-21(10-8-20)16(24)26-17(3,4)5/h11,22H,6-10H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70859855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).