ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate

C14H23N5O5 — CID 134131516

IUPACethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)Cn2c([N+](=O)[O-])cnc2C)CC1
InChIInChI=1S/C14H23N5O5/c1-3-24-14(21)17-6-4-16(5-7-17)9-12(20)10-18-11(2)15-8-13(18)19(22)23/h8,12,20H,3-7,9-10H2,1-2H3
InChIKeySBBOVNDINYZFIF-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.23
Rot. Bonds6

About ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate

ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate (PubChem CID 134131516) has the molecular formula C14H23N5O5 and a molecular weight of 341.37 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate
PubChem CID134131516
Molecular FormulaC14H23N5O5
Molecular Weight341.37 g/mol
Exact Mass341.17
IUPAC Nameethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)Cn2c([N+](=O)[O-])cnc2C)CC1
InChIInChI=1S/C14H23N5O5/c1-3-24-14(21)17-6-4-16(5-7-17)9-12(20)10-18-11(2)15-8-13(18)19(22)23/h8,12,20H,3-7,9-10H2,1-2H3
InChIKeySBBOVNDINYZFIF-UHFFFAOYSA-N
XLogP0.23
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 134130579
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride
CID 175230485
ethyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 85186263
ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
CID 7058825
1-(dipropylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 11300601
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
CID 13339448
1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 67790834
ethyl 4-(2-hydroxy-3-morpholin-4-ylpropyl)piperazine-1-carboxylate
CID 56827922
1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 146014908
ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 118714076
4-(4-ethoxycarbonylpiperazin-1-yl)-3-hydroxybutanoic acid
CID 114011847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate (CID 134131516) is ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(O)Cn2c([N+](=O)[O-])cnc2C)CC1.
What is the InChIKey of ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate?
The InChIKey is SBBOVNDINYZFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O5/c1-3-24-14(21)17-6-4-16(5-7-17)9-12(20)10-18-11(2)15-8-13(18)19(22)23/h8,12,20H,3-7,9-10H2,1-2H3.
What are the key properties of ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate?
ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 134131516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).