tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate

C16H21F2N3O4 — CID 178116417

IUPACtert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H21F2N3O4/c1-10-9-19(15(22)25-16(2,3)4)5-6-20(10)14-12(17)7-11(21(23)24)8-13(14)18/h7-8,10H,5-6,9H2,1-4H3
InChIKeyKCXNMWQSSDEFNH-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate (PubChem CID 178116417) has the molecular formula C16H21F2N3O4 and a molecular weight of 357.36 g/mol. Its IUPAC name is tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
PubChem CID178116417
Molecular FormulaC16H21F2N3O4
Molecular Weight357.36 g/mol
Exact Mass357.15
IUPAC Nametert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H21F2N3O4/c1-10-9-19(15(22)25-16(2,3)4)5-6-20(10)14-12(17)7-11(21(23)24)8-13(14)18/h7-8,10H,5-6,9H2,1-4H3
InChIKeyKCXNMWQSSDEFNH-UHFFFAOYSA-N
XLogP3.32
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.32
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 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570
tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 170570163
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-6-methyl-4-nitrophenyl]piperazine-1-carboxylate
CID 167220330
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate
CID 170995570
tert-butyl (3R)-3-methyl-4-(6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849469
methoxy-[5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]-oxoazanium
CID 156735964
1-(2-fluoro-6-nitrophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 171061956
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate (CID 178116417) is tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is KCXNMWQSSDEFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O4/c1-10-9-19(15(22)25-16(2,3)4)5-6-20(10)14-12(17)7-11(21(23)24)8-13(14)18/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178116417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).