tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate

C17H23N3O6 — CID 97305023

IUPACtert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCNC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)14-10-18-7-8-19(14)13-6-5-11(20(23)24)9-12(13)15(21)25-4/h5-6,9,14,18H,7-8,10H2,1-4H3/t14-/m0/s1
InChIKeyQYVYHGYNLSOLPQ-AWEZNQCLSA-N
MW365.39 g/mol
LogP1.50
Rot. Bonds4

About tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate

tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate (PubChem CID 97305023) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate
PubChem CID97305023
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Nametert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCNC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)14-10-18-7-8-19(14)13-6-5-11(20(23)24)9-12(13)15(21)25-4/h5-6,9,14,18H,7-8,10H2,1-4H3/t14-/m0/s1
InChIKeyQYVYHGYNLSOLPQ-AWEZNQCLSA-N
XLogP1.50
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate (CID 97305023) is tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate is COC(=O)c1cc([N+](=O)[O-])ccc1N1CCNC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate?
The InChIKey is QYVYHGYNLSOLPQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)14-10-18-7-8-19(14)13-6-5-11(20(23)24)9-12(13)15(21)25-4/h5-6,9,14,18H,7-8,10H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate?
tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate is sourced from PubChem (CID 97305023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).