tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene

C30H41F3N6O8 — CID 161252415

IUPACtert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(F)c2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCNCC1.O=[N+]([O-])c1c(F)cccc1F
InChIInChI=1S/C15H20FN3O4.C9H18N2O2.C6H3F2NO2/c1-15(2,3)23-14(20)18-9-7-17(8-10-18)12-6-4-5-11(16)13(12)19(21)22;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-4-2-1-3-5(8)6(4)9(10)11/h4-6H,7-10H2,1-3H3;10H,4-7H2,1-3H3;1-3H
InChIKeyVBLCVUGUGIVATE-UHFFFAOYSA-N
MW670.69 g/mol
LogP5.49
Rot. Bonds3

About tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene

tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene (PubChem CID 161252415) has the molecular formula C30H41F3N6O8 and a molecular weight of 670.69 g/mol. Its IUPAC name is tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene.

Molecular Properties

Compound Nametert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
PubChem CID161252415
Molecular FormulaC30H41F3N6O8
Molecular Weight670.69 g/mol
Exact Mass670.29
IUPAC Nametert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(F)c2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCNCC1.O=[N+]([O-])c1c(F)cccc1F
InChIInChI=1S/C15H20FN3O4.C9H18N2O2.C6H3F2NO2/c1-15(2,3)23-14(20)18-9-7-17(8-10-18)12-6-4-5-11(16)13(12)19(21)22;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-4-2-1-3-5(8)6(4)9(10)11/h4-6H,7-10H2,1-3H3;10H,4-7H2,1-3H3;1-3H
InChIKeyVBLCVUGUGIVATE-UHFFFAOYSA-N
XLogP5.49
TPSA160.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene
CID 162059221
1-(3-fluoro-2-nitrophenyl)piperazine
CID 53255788
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline
CID 161307222
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene?
The IUPAC name of tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene (CID 161252415) is tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene.
What is the SMILES notation for tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene?
The canonical SMILES for tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene is CC(C)(C)OC(=O)N1CCN(c2cccc(F)c2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCNCC1.O=[N+]([O-])c1c(F)cccc1F.
What is the InChIKey of tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene?
The InChIKey is VBLCVUGUGIVATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O4.C9H18N2O2.C6H3F2NO2/c1-15(2,3)23-14(20)18-9-7-17(8-10-18)12-6-4-5-11(16)13(12)19(21)22;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-4-2-1-3-5(8)6(4)9(10)11/h4-6H,7-10H2,1-3H3;10H,4-7H2,1-3H3;1-3H.
What are the key properties of tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene?
tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene has a molecular weight of 670.69 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene is sourced from PubChem (CID 161252415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).