methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate

C13H17NO2 — CID 102079666

IUPACmethyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)N[C@H]1C(C)C
InChIInChI=1S/C13H17NO2/c1-9(2)11-13(14-11,12(15)16-3)10-7-5-4-6-8-10/h4-9,11,14H,1-3H3/t11-,13-/m0/s1
InChIKeyVELFASIUOGFEMX-AAEUAGOBSA-N
MW219.28 g/mol
LogP1.68
Rot. Bonds3

About methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate

methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate (PubChem CID 102079666) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate
PubChem CID102079666
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)N[C@H]1C(C)C
InChIInChI=1S/C13H17NO2/c1-9(2)11-13(14-11,12(15)16-3)10-7-5-4-6-8-10/h4-9,11,14H,1-3H3/t11-,13-/m0/s1
InChIKeyVELFASIUOGFEMX-AAEUAGOBSA-N
XLogP1.68
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate (CID 102079666) is methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate is COC(=O)[C@@]1(c2ccccc2)N[C@H]1C(C)C.
What is the InChIKey of methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate?
The InChIKey is VELFASIUOGFEMX-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)11-13(14-11,12(15)16-3)10-7-5-4-6-8-10/h4-9,11,14H,1-3H3/t11-,13-/m0/s1.
What are the key properties of methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate?
methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-phenyl-3-propan-2-ylaziridine-2-carboxylate is sourced from PubChem (CID 102079666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).