methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate

C7H11NO2 — CID 102079663

IUPACmethyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate
SMILESCOC(=O)C1=N[C@H]1C(C)C
InChIInChI=1S/C7H11NO2/c1-4(2)5-6(8-5)7(9)10-3/h4-5H,1-3H3/t5-/m0/s1
InChIKeySDKRXZPEKKHYQG-YFKPBYRVSA-N
MW141.17 g/mol
LogP0.64
Rot. Bonds2

About methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate

methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate (PubChem CID 102079663) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate
PubChem CID102079663
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namemethyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate
SMILESCOC(=O)C1=N[C@H]1C(C)C
InChIInChI=1S/C7H11NO2/c1-4(2)5-6(8-5)7(9)10-3/h4-5H,1-3H3/t5-/m0/s1
InChIKeySDKRXZPEKKHYQG-YFKPBYRVSA-N
XLogP0.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate?
The IUPAC name of methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate (CID 102079663) is methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate.
What is the SMILES notation for methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate?
The canonical SMILES for methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate is COC(=O)C1=N[C@H]1C(C)C.
What is the InChIKey of methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate?
The InChIKey is SDKRXZPEKKHYQG-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO2/c1-4(2)5-6(8-5)7(9)10-3/h4-5H,1-3H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate?
methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate has a molecular weight of 141.17 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate is sourced from PubChem (CID 102079663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).