tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane

C26H41N3O7 — CID 171774330

IUPACtert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane
SMILESC1COCCO1.C=Cc1cc([N+](=O)[O-])ccc1OCCN1C[C@@H](C)N(CC(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C22H33N3O5.C4H8O2/c1-7-18-12-19(25(27)28)8-9-20(18)29-11-10-23-13-16(2)24(17(3)14-23)15-21(26)30-22(4,5)6;1-2-6-4-3-5-1/h7-9,12,16-17H,1,10-11,13-15H2,2-6H3;1-4H2/t16-,17+;
InChIKeySEOPOCCCUHSUFD-OKZTUQRJSA-N
MW507.63 g/mol
LogP3.39
Rot. Bonds8

About tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane

tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane (PubChem CID 171774330) has the molecular formula C26H41N3O7 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane.

Molecular Properties

Compound Nametert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane
PubChem CID171774330
Molecular FormulaC26H41N3O7
Molecular Weight507.63 g/mol
Exact Mass507.29
IUPAC Nametert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane
SMILESC1COCCO1.C=Cc1cc([N+](=O)[O-])ccc1OCCN1C[C@@H](C)N(CC(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C22H33N3O5.C4H8O2/c1-7-18-12-19(25(27)28)8-9-20(18)29-11-10-23-13-16(2)24(17(3)14-23)15-21(26)30-22(4,5)6;1-2-6-4-3-5-1/h7-9,12,16-17H,1,10-11,13-15H2,2-6H3;1-4H2/t16-,17+;
InChIKeySEOPOCCCUHSUFD-OKZTUQRJSA-N
XLogP3.39
TPSA103.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(2S)-4-[2-[2-(2,2-difluoroethenyl)-4-nitrophenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
CID 154941355
1-[2-(2-morpholin-4-ylethoxy)-5-nitrophenyl]ethanol
CID 116541854
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 171637403
[2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 86098568
(E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one
CID 950215
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate
CID 54364895
3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 71852414
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane?
The IUPAC name of tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane (CID 171774330) is tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane.
What is the SMILES notation for tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane?
The canonical SMILES for tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane is C1COCCO1.C=Cc1cc([N+](=O)[O-])ccc1OCCN1C[C@@H](C)N(CC(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane?
The InChIKey is SEOPOCCCUHSUFD-OKZTUQRJSA-N. The full InChI is InChI=1S/C22H33N3O5.C4H8O2/c1-7-18-12-19(25(27)28)8-9-20(18)29-11-10-23-13-16(2)24(17(3)14-23)15-21(26)30-22(4,5)6;1-2-6-4-3-5-1/h7-9,12,16-17H,1,10-11,13-15H2,2-6H3;1-4H2/t16-,17+;.
What are the key properties of tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane?
tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane has a molecular weight of 507.63 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,6R)-4-[2-(2-ethenyl-4-nitrophenoxy)ethyl]-2,6-dimethylpiperazin-1-yl]acetate;1,4-dioxane is sourced from PubChem (CID 171774330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).