tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate

C24H31N2O6+ — CID 102134797

IUPACtert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate
SMILESCOc1ccc(C[N+]2(CC(=O)OC(C)(C)C)C[C@@H]2Cc2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C24H31N2O6/c1-24(2,3)32-23(27)16-26(14-18-8-11-21(30-4)13-22(18)31-5)15-20(26)12-17-6-9-19(10-7-17)25(28)29/h6-11,13,20H,12,14-16H2,1-5H3/q+1/t20-,26?/m0/s1
InChIKeyMOVSYZPVLZTEED-DQUNLGLBSA-N
MW443.52 g/mol
LogP3.90
Rot. Bonds9

About tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate

tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate (PubChem CID 102134797) has the molecular formula C24H31N2O6+ and a molecular weight of 443.52 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate
PubChem CID102134797
Molecular FormulaC24H31N2O6+
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Nametert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate
SMILESCOc1ccc(C[N+]2(CC(=O)OC(C)(C)C)C[C@@H]2Cc2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C24H31N2O6/c1-24(2,3)32-23(27)16-26(14-18-8-11-21(30-4)13-22(18)31-5)15-20(26)12-17-6-9-19(10-7-17)25(28)29/h6-11,13,20H,12,14-16H2,1-5H3/q+1/t20-,26?/m0/s1
InChIKeyMOVSYZPVLZTEED-DQUNLGLBSA-N
XLogP3.90
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.90
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-[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-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
CID 59622859
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate
CID 69423559
(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574321
N'-[2-(2,4-dimethoxyphenyl)acetyl]-4-nitrobenzohydrazide
CID 9401565
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
2-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 16913165
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate
CID 122222030

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate (CID 102134797) is tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate is COc1ccc(C[N+]2(CC(=O)OC(C)(C)C)C[C@@H]2Cc2ccc([N+](=O)[O-])cc2)c(OC)c1.
What is the InChIKey of tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate?
The InChIKey is MOVSYZPVLZTEED-DQUNLGLBSA-N. The full InChI is InChI=1S/C24H31N2O6/c1-24(2,3)32-23(27)16-26(14-18-8-11-21(30-4)13-22(18)31-5)15-20(26)12-17-6-9-19(10-7-17)25(28)29/h6-11,13,20H,12,14-16H2,1-5H3/q+1/t20-,26?/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate?
tert-butyl 2-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate has a molecular weight of 443.52 g/mol, XLogP of 3.90, 9 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-[(2,4-dimethoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]aziridin-1-ium-1-yl]acetate is sourced from PubChem (CID 102134797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).