1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate

C17H23NO5 — CID 101339775

IUPAC1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(20)18-13(14(18)15(19)21-4)11-22-10-12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14+,18?/m1/s1
InChIKeyCWCQBUJDKZWKBI-RMAOKOMNSA-N
MW321.37 g/mol
LogP2.36
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate (PubChem CID 101339775) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate
PubChem CID101339775
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(20)18-13(14(18)15(19)21-4)11-22-10-12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14+,18?/m1/s1
InChIKeyCWCQBUJDKZWKBI-RMAOKOMNSA-N
XLogP2.36
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.36
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-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate (CID 101339775) is 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate?
The InChIKey is CWCQBUJDKZWKBI-RMAOKOMNSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(20)18-13(14(18)15(19)21-4)11-22-10-12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14+,18?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.36, 5 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-methyl (2S,3S)-3-(phenylmethoxymethyl)aziridine-1,2-dicarboxylate is sourced from PubChem (CID 101339775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).