tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate

C22H33N2O6+ — CID 59622840

IUPACtert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[N+]1(CC(=O)OC(C)(C)C)CC1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H33N2O6/c1-21(2,3)29-19(25)14-24(15-20(26)30-22(4,5)6)13-18(24)12-9-16-7-10-17(11-8-16)23(27)28/h7-8,10-11,18H,9,12-15H2,1-6H3/q+1
InChIKeyBWFAYZKGOLLMRG-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.41
Rot. Bonds8

About tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate

tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate (PubChem CID 59622840) has the molecular formula C22H33N2O6+ and a molecular weight of 421.51 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate
PubChem CID59622840
Molecular FormulaC22H33N2O6+
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Nametert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[N+]1(CC(=O)OC(C)(C)C)CC1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H33N2O6/c1-21(2,3)29-19(25)14-24(15-20(26)30-22(4,5)6)13-18(24)12-9-16-7-10-17(11-8-16)23(27)28/h7-8,10-11,18H,9,12-15H2,1-6H3/q+1
InChIKeyBWFAYZKGOLLMRG-UHFFFAOYSA-N
XLogP3.41
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate
CID 87571702
tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate
CID 102134797
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
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 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-4-(4-nitrophenyl)butanoic acid
CID 139570247
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 112717887
(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate
CID 21489968
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate (CID 59622840) is tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate is CC(C)(C)OC(=O)C[N+]1(CC(=O)OC(C)(C)C)CC1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate?
The InChIKey is BWFAYZKGOLLMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N2O6/c1-21(2,3)29-19(25)14-24(15-20(26)30-22(4,5)6)13-18(24)12-9-16-7-10-17(11-8-16)23(27)28/h7-8,10-11,18H,9,12-15H2,1-6H3/q+1.
What are the key properties of tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate?
tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate has a molecular weight of 421.51 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate is sourced from PubChem (CID 59622840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).