(2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid

C13H17N3O3 — CID 95804911

IUPAC(2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid
SMILESCC(=O)N1CC[C@@]1(CCCc1cnccn1)C(=O)O
InChIInChI=1S/C13H17N3O3/c1-10(17)16-8-5-13(16,12(18)19)4-2-3-11-9-14-6-7-15-11/h6-7,9H,2-5,8H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyFJNKHRCSZBJYOX-ZDUSSCGKSA-N
MW263.30 g/mol
LogP0.87
Rot. Bonds5

About (2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid

(2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid (PubChem CID 95804911) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid
PubChem CID95804911
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid
SMILESCC(=O)N1CC[C@@]1(CCCc1cnccn1)C(=O)O
InChIInChI=1S/C13H17N3O3/c1-10(17)16-8-5-13(16,12(18)19)4-2-3-11-9-14-6-7-15-11/h6-7,9H,2-5,8H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyFJNKHRCSZBJYOX-ZDUSSCGKSA-N
XLogP0.87
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid (CID 95804911) is (2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid is CC(=O)N1CC[C@@]1(CCCc1cnccn1)C(=O)O.
What is the InChIKey of (2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid?
The InChIKey is FJNKHRCSZBJYOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10(17)16-8-5-13(16,12(18)19)4-2-3-11-9-14-6-7-15-11/h6-7,9H,2-5,8H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid?
(2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-2-(3-pyrazin-2-ylpropyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 95804911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).