propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate

C14H17NO3 — CID 15749604

IUPACpropan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@@H](C)N1C(=O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-9(2)18-14(17)12-10(3)15(12)13(16)11-7-5-4-6-8-11/h4-10,12H,1-3H3/t10-,12+,15?/m1/s1
InChIKeyLAQSEXITHHVUNM-QEQOOXKLSA-N
MW247.29 g/mol
LogP1.85
Rot. Bonds3

About propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate

propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate (PubChem CID 15749604) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate
PubChem CID15749604
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namepropan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@@H](C)N1C(=O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-9(2)18-14(17)12-10(3)15(12)13(16)11-7-5-4-6-8-11/h4-10,12H,1-3H3/t10-,12+,15?/m1/s1
InChIKeyLAQSEXITHHVUNM-QEQOOXKLSA-N
XLogP1.85
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
3-benzoyl-4-methyl-2-propan-2-yl-1,3-oxazolidin-5-one
CID 85435435
[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone
CID 102506692
propan-2-yl (2R,6R)-1-benzoyl-4-benzoyloxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 139086804
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
dipropan-2-yl (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1101086
methyl (2S)-1-benzoyl-5-di(propan-2-yloxy)phosphorylpyrrolidine-2-carboxylate
CID 53468019
dipropan-2-yl 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
CID 141457088
propan-2-yl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 102028913
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
propan-2-yl 2-oxo-2-(2-phenylhydrazinyl)acetate
CID 4661286

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate?
The IUPAC name of propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate (CID 15749604) is propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate?
The canonical SMILES for propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate is CC(C)OC(=O)[C@@H]1[C@@H](C)N1C(=O)c1ccccc1.
What is the InChIKey of propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate?
The InChIKey is LAQSEXITHHVUNM-QEQOOXKLSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)18-14(17)12-10(3)15(12)13(16)11-7-5-4-6-8-11/h4-10,12H,1-3H3/t10-,12+,15?/m1/s1.
What are the key properties of propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate?
propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R)-1-benzoyl-3-methylaziridine-2-carboxylate is sourced from PubChem (CID 15749604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).