tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate

C22H32N2O5 — CID 154708926

IUPACtert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate
SMILESCC[C@@H]1[C@@H]([C@@H](OC(=O)c2ccccc2)C(=O)NC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O5/c1-8-15-16(24(15)20(27)29-22(5,6)7)17(18(25)23-21(2,3)4)28-19(26)14-12-10-9-11-13-14/h9-13,15-17H,8H2,1-7H3,(H,23,25)/t15-,16+,17-,24?/m1/s1
InChIKeyYBBXCKDSNDNLGG-YMBBDDSLSA-N
MW404.51 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate

tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate (PubChem CID 154708926) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate
PubChem CID154708926
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate
SMILESCC[C@@H]1[C@@H]([C@@H](OC(=O)c2ccccc2)C(=O)NC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O5/c1-8-15-16(24(15)20(27)29-22(5,6)7)17(18(25)23-21(2,3)4)28-19(26)14-12-10-9-11-13-14/h9-13,15-17H,8H2,1-7H3,(H,23,25)/t15-,16+,17-,24?/m1/s1
InChIKeyYBBXCKDSNDNLGG-YMBBDDSLSA-N
XLogP3.52
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
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 tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate (CID 154708926) is tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate is CC[C@@H]1[C@@H]([C@@H](OC(=O)c2ccccc2)C(=O)NC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate?
The InChIKey is YBBXCKDSNDNLGG-YMBBDDSLSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-8-15-16(24(15)20(27)29-22(5,6)7)17(18(25)23-21(2,3)4)28-19(26)14-12-10-9-11-13-14/h9-13,15-17H,8H2,1-7H3,(H,23,25)/t15-,16+,17-,24?/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate?
tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate is sourced from PubChem (CID 154708926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).