tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate

C17H25N3O4 — CID 122652660

IUPACtert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O4/c1-12-11-19(16(21)24-17(3,4)5)13(2)10-18(12)14-6-8-15(9-7-14)20(22)23/h6-9,12-13H,10-11H2,1-5H3
InChIKeyKETRKVONSKNJNH-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate

tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate (PubChem CID 122652660) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
PubChem CID122652660
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O4/c1-12-11-19(16(21)24-17(3,4)5)13(2)10-18(12)14-6-8-15(9-7-14)20(22)23/h6-9,12-13H,10-11H2,1-5H3
InChIKeyKETRKVONSKNJNH-UHFFFAOYSA-N
XLogP3.43
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
CID 162058043
tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate
CID 139945179
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate
CID 156663186
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 66711723
tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate
CID 130434410
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate (CID 122652660) is tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate is CC1CN(c2ccc([N+](=O)[O-])cc2)C(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is KETRKVONSKNJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12-11-19(16(21)24-17(3,4)5)13(2)10-18(12)14-6-8-15(9-7-14)20(22)23/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate?
tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 122652660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).