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

C16H23N3O6 — CID 7058825

IUPACethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O6/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/t13-/m0/s1
InChIKeyHPEAMBFAZMWGFT-ZDUSSCGKSA-N
MW353.38 g/mol
LogP1.11
Rot. Bonds7

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

ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate (PubChem CID 7058825) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
PubChem CID7058825
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Nameethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O6/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/t13-/m0/s1
InChIKeyHPEAMBFAZMWGFT-ZDUSSCGKSA-N
XLogP1.11
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.11
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'}

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Related Compounds

ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 4728847
ethyl 4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]piperazine-1-carboxylate
CID 27646446
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 92945969
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol
CID 86788247
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 97350909
ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 7126214
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate;hydrochloride
CID 2770557
ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 885375
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate chloride
CID 46863744
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 44891568
1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 46798078

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate (CID 7058825) is ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate?
The InChIKey is HPEAMBFAZMWGFT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O6/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/t13-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 7058825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).