(2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid

C12H14N2O3 — CID 22958472

IUPAC(2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCN1C(=O)CNc1ccccc1
InChIInChI=1S/C12H14N2O3/c15-11(14-7-6-10(14)12(16)17)8-13-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,16,17)/t10-/m0/s1
InChIKeyHZQYBRYTWHSXNO-JTQLQIEISA-N
MW234.25 g/mol
LogP0.78
Rot. Bonds4

About (2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid

(2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid (PubChem CID 22958472) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid
PubChem CID22958472
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCN1C(=O)CNc1ccccc1
InChIInChI=1S/C12H14N2O3/c15-11(14-7-6-10(14)12(16)17)8-13-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,16,17)/t10-/m0/s1
InChIKeyHZQYBRYTWHSXNO-JTQLQIEISA-N
XLogP0.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-anilinoacetyl)pyrrolidine-2-carboxamide
CID 60860590
1-(2-anilinoacetyl)piperidine-2-carboxamide
CID 54940061
2-[1-(2-anilinoacetyl)pyrrolidin-2-yl]acetic acid
CID 61372139
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
2-anilino-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103812443
1-[2-(2-methoxyanilino)acetyl]pyrrolidine-2-carboxylic acid
CID 119356018
2-anilino-1-(2-benzylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119701682
1-[2-(2,6-dimethylanilino)acetyl]pyrrolidine-2-carboxylic acid
CID 119356104
(1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 67660186
2-anilino-1-(4-phenylpiperidin-1-yl)ethanone;hydrochloride
CID 119703042
(2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid
CID 70359636
1-(2-anilinoacetyl)-4-hydroxypyrrolidine-2-carboxamide
CID 54874193

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid (CID 22958472) is (2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid is O=C(O)[C@@H]1CCN1C(=O)CNc1ccccc1.
What is the InChIKey of (2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid?
The InChIKey is HZQYBRYTWHSXNO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O3/c15-11(14-7-6-10(14)12(16)17)8-13-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid?
(2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 22958472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).