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

C21H31N2O6+ — CID 87571702

IUPACtert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[N+]1(CC(=O)OC(C)(C)C)C[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H31N2O6/c1-20(2,3)28-18(24)13-23(14-19(25)29-21(4,5)6)12-17(23)11-15-7-9-16(10-8-15)22(26)27/h7-10,17H,11-14H2,1-6H3/q+1/t17-/m0/s1
InChIKeyCQJCEVJRELBYRE-KRWDZBQOSA-N
MW407.49 g/mol
LogP3.02
Rot. Bonds7

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

tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate (PubChem CID 87571702) has the molecular formula C21H31N2O6+ and a molecular weight of 407.49 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate
PubChem CID87571702
Molecular FormulaC21H31N2O6+
Molecular Weight407.49 g/mol
Exact Mass407.22
IUPAC Nametert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[N+]1(CC(=O)OC(C)(C)C)C[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H31N2O6/c1-20(2,3)28-18(24)13-23(14-19(25)29-21(4,5)6)12-17(23)11-15-7-9-16(10-8-15)22(26)27/h7-10,17H,11-14H2,1-6H3/q+1/t17-/m0/s1
InChIKeyCQJCEVJRELBYRE-KRWDZBQOSA-N
XLogP3.02
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.02
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-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[2-(4-nitrophenyl)ethyl]aziridin-1-ium-1-yl]acetate
CID 59622840
tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate
CID 102134797
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 (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 86591182
tert-butyl (5R)-5-[(4-nitrophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 12033944
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
(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
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 70416180

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate?
The IUPAC name of 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) is tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate is CC(C)(C)OC(=O)C[N+]1(CC(=O)OC(C)(C)C)C[C@@H]1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate?
The InChIKey is CQJCEVJRELBYRE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N2O6/c1-20(2,3)28-18(24)13-23(14-19(25)29-21(4,5)6)12-17(23)11-15-7-9-16(10-8-15)22(26)27/h7-10,17H,11-14H2,1-6H3/q+1/t17-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate?
tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate has a molecular weight of 407.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate is sourced from PubChem (CID 87571702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).