(2S)-3-methyl-2H-azirine-2-carboxylic acid

C4H5NO2 — CID 101181830

IUPAC(2S)-3-methyl-2H-azirine-2-carboxylic acid
SMILESCC1=N[C@@H]1C(=O)O
InChIInChI=1S/C4H5NO2/c1-2-3(5-2)4(6)7/h3H,1H3,(H,6,7)/t3-/m0/s1
InChIKeyNHCHAEIJXKFNRU-VKHMYHEASA-N
MW99.09 g/mol
LogP-0.09
Rot. Bonds1

About (2S)-3-methyl-2H-azirine-2-carboxylic acid

(2S)-3-methyl-2H-azirine-2-carboxylic acid (PubChem CID 101181830) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is (2S)-3-methyl-2H-azirine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2H-azirine-2-carboxylic acid
PubChem CID101181830
Molecular FormulaC4H5NO2
Molecular Weight99.09 g/mol
Exact Mass99.03
IUPAC Name(2S)-3-methyl-2H-azirine-2-carboxylic acid
SMILESCC1=N[C@@H]1C(=O)O
InChIInChI=1S/C4H5NO2/c1-2-3(5-2)4(6)7/h3H,1H3,(H,6,7)/t3-/m0/s1
InChIKeyNHCHAEIJXKFNRU-VKHMYHEASA-N
XLogP-0.09
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2H-azirine-2-carboxylic acid?
The IUPAC name of (2S)-3-methyl-2H-azirine-2-carboxylic acid (CID 101181830) is (2S)-3-methyl-2H-azirine-2-carboxylic acid.
What is the SMILES notation for (2S)-3-methyl-2H-azirine-2-carboxylic acid?
The canonical SMILES for (2S)-3-methyl-2H-azirine-2-carboxylic acid is CC1=N[C@@H]1C(=O)O.
What is the InChIKey of (2S)-3-methyl-2H-azirine-2-carboxylic acid?
The InChIKey is NHCHAEIJXKFNRU-VKHMYHEASA-N. The full InChI is InChI=1S/C4H5NO2/c1-2-3(5-2)4(6)7/h3H,1H3,(H,6,7)/t3-/m0/s1.
What are the key properties of (2S)-3-methyl-2H-azirine-2-carboxylic acid?
(2S)-3-methyl-2H-azirine-2-carboxylic acid has a molecular weight of 99.09 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2H-azirine-2-carboxylic acid is sourced from PubChem (CID 101181830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).