1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate

C18H25NO5 — CID 134880917

IUPAC1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-5-23-16(20)15-14(19(15)17(21)24-18(2,3)4)12-22-11-13-9-7-6-8-10-13/h6-10,14-15H,5,11-12H2,1-4H3/t14-,15+,19?/m0/s1
InChIKeyXNVIIDUPAFWBBZ-FPHLKLNRSA-N
MW335.40 g/mol
LogP2.75
Rot. Bonds6

About 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate (PubChem CID 134880917) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate
PubChem CID134880917
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-5-23-16(20)15-14(19(15)17(21)24-18(2,3)4)12-22-11-13-9-7-6-8-10-13/h6-10,14-15H,5,11-12H2,1-4H3/t14-,15+,19?/m0/s1
InChIKeyXNVIIDUPAFWBBZ-FPHLKLNRSA-N
XLogP2.75
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate (CID 134880917) is 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate is CCOC(=O)[C@H]1[C@H](COCc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate?
The InChIKey is XNVIIDUPAFWBBZ-FPHLKLNRSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-23-16(20)15-14(19(15)17(21)24-18(2,3)4)12-22-11-13-9-7-6-8-10-13/h6-10,14-15H,5,11-12H2,1-4H3/t14-,15+,19?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate is sourced from PubChem (CID 134880917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).