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

C16H21NO4 — CID 102084246

IUPAC1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO4/c1-5-20-14(18)13-12(11-9-7-6-8-10-11)17(13)15(19)21-16(2,3)4/h6-10,12-13H,5H2,1-4H3/t12-,13-,17?/m1/s1
InChIKeyFNSHOLQFDMLKED-NURAXWSTSA-N
MW291.35 g/mol
LogP2.91
Rot. Bonds3

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

1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate (PubChem CID 102084246) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate
PubChem CID102084246
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO4/c1-5-20-14(18)13-12(11-9-7-6-8-10-11)17(13)15(19)21-16(2,3)4/h6-10,12-13H,5H2,1-4H3/t12-,13-,17?/m1/s1
InChIKeyFNSHOLQFDMLKED-NURAXWSTSA-N
XLogP2.91
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(benzyl((tert-butoxy)carbonyl)amino)acetate
CID 10565655
dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
CID 5459719
Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 42628231
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 42628232
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601
Ethyl 2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate
CID 357725
N-alpha-(t-Butyloxycarbonyl)-N-alpha-methyl-L-phenylglycine
CID 7010620
N-(1(S)-Ethoxycarbonyl-3-phenylpropyl)-L-alanine N-carboxyanhydride
CID 9922512
3-(2-Oxo-1,3-oxazolidin-3-yl)-3-phenylpropanoic acid
CID 10376767
Benzenemethanaminium, N-[1-[(hexyloxy)carbonyl]undecyl]-N,N-dimethyl-, chloride
CID 11965147
2-{[(Tert-butoxy)carbonyl](methyl)amino}-2-phenylacetic acid
CID 21877570

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate (CID 102084246) is 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate is CCOC(=O)[C@H]1[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate?
The InChIKey is FNSHOLQFDMLKED-NURAXWSTSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-20-14(18)13-12(11-9-7-6-8-10-11)17(13)15(19)21-16(2,3)4/h6-10,12-13H,5H2,1-4H3/t12-,13-,17?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R,3R)-3-phenylaziridine-1,2-dicarboxylate is sourced from PubChem (CID 102084246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).