dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate

C23H27NO4 — CID 162489868

IUPACdimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)N1c1ccc(Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H27NO4/c1-23(2,3)17-10-6-15(7-11-17)14-16-8-12-18(13-9-16)24-19(21(25)27-4)20(24)22(26)28-5/h6-13,19-20H,14H2,1-5H3
InChIKeyBCKXCZBTKGOFNB-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.48
Rot. Bonds5

About dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate

dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate (PubChem CID 162489868) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate
PubChem CID162489868
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namedimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)N1c1ccc(Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H27NO4/c1-23(2,3)17-10-6-15(7-11-17)14-16-8-12-18(13-9-16)24-19(21(25)27-4)20(24)22(26)28-5/h6-13,19-20H,14H2,1-5H3
InChIKeyBCKXCZBTKGOFNB-UHFFFAOYSA-N
XLogP3.48
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene;ethane
CID 144989068
2-[(4-tert-butylphenyl)methoxy]-N'-methylacetohydrazide
CID 116846699
2-(4-tert-butylphenyl)-N-methylacetamide;molecular hydrogen
CID 176700295
5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82132783
4-[(4-tert-butylphenyl)methyl]aniline
CID 12587648
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
(4-methoxyphenyl)methyl 2-(4-tert-butylphenyl)acetate
CID 20537091
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742171
4-[(4-tert-butylphenyl)methyl]phenol;2-methylpropane
CID 143086936
N-[(4-tert-butylphenyl)methyl]-2-hydroxyacetamide
CID 69343221
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006
(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123291

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate (CID 162489868) is dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate is COC(=O)C1C(C(=O)OC)N1c1ccc(Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate?
The InChIKey is BCKXCZBTKGOFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2,3)17-10-6-15(7-11-17)14-16-8-12-18(13-9-16)24-19(21(25)27-4)20(24)22(26)28-5/h6-13,19-20H,14H2,1-5H3.
What are the key properties of dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate?
dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate has a molecular weight of 381.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate is sourced from PubChem (CID 162489868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).