ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride

C16H24ClN3O6 — CID 2770595

IUPACethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2ccccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C16H23N3O6.ClH/c1-2-24-16(21)18-9-7-17(8-10-18)11-13(20)12-25-15-6-4-3-5-14(15)19(22)23;/h3-6,13,20H,2,7-12H2,1H3;1H
InChIKeyKOZNDQVASIXOIO-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.53
Rot. Bonds7

About ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 2770595) has the molecular formula C16H24ClN3O6 and a molecular weight of 389.84 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride
PubChem CID2770595
Molecular FormulaC16H24ClN3O6
Molecular Weight389.84 g/mol
Exact Mass389.14
IUPAC Nameethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2ccccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C16H23N3O6.ClH/c1-2-24-16(21)18-9-7-17(8-10-18)11-13(20)12-25-15-6-4-3-5-14(15)19(22)23;/h3-6,13,20H,2,7-12H2,1H3;1H
InChIKeyKOZNDQVASIXOIO-UHFFFAOYSA-N
XLogP1.53
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride (CID 2770595) is ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CC(O)COc2ccccc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is KOZNDQVASIXOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6.ClH/c1-2-24-16(21)18-9-7-17(8-10-18)11-13(20)12-25-15-6-4-3-5-14(15)19(22)23;/h3-6,13,20H,2,7-12H2,1H3;1H.
What are the key properties of ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 389.84 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 2770595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).