2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate

C18H27NO3 — CID 138497302

IUPAC2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate
SMILESCC(C)(C(=O)OCCOc1ccccc1)N1C(C)(C)C1(C)C
InChIInChI=1S/C18H27NO3/c1-16(2,19-17(3,4)18(19,5)6)15(20)22-13-12-21-14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3
InChIKeyIAJACHWRCOKNJY-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.26
Rot. Bonds6

About 2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate

2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate (PubChem CID 138497302) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate.

Molecular Properties

Compound Name2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate
PubChem CID138497302
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate
SMILESCC(C)(C(=O)OCCOc1ccccc1)N1C(C)(C)C1(C)C
InChIInChI=1S/C18H27NO3/c1-16(2,19-17(3,4)18(19,5)6)15(20)22-13-12-21-14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3
InChIKeyIAJACHWRCOKNJY-UHFFFAOYSA-N
XLogP3.26
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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butyl 2,2-dimethyl-5-phenoxypentanoate
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CID 8568254
butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid
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CID 62671141
2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate
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methyl 2-(2-phenoxyethoxy)prop-2-enoate
CID 174353972

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate?
The IUPAC name of 2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate (CID 138497302) is 2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate.
What is the SMILES notation for 2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate?
The canonical SMILES for 2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate is CC(C)(C(=O)OCCOc1ccccc1)N1C(C)(C)C1(C)C.
What is the InChIKey of 2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate?
The InChIKey is IAJACHWRCOKNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-16(2,19-17(3,4)18(19,5)6)15(20)22-13-12-21-14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3.
What are the key properties of 2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate?
2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate has a molecular weight of 305.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate is sourced from PubChem (CID 138497302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).