2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid

C14H15N3O3 — CID 64618327

IUPAC2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
SMILESN#Cc1cccc(NC(=O)CN2CC(CC(=O)O)C2)c1
InChIInChI=1S/C14H15N3O3/c15-6-10-2-1-3-12(4-10)16-13(18)9-17-7-11(8-17)5-14(19)20/h1-4,11H,5,7-9H2,(H,16,18)(H,19,20)
InChIKeyOTZQLVYYCIAMEU-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.90
Rot. Bonds5

About 2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid

2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid (PubChem CID 64618327) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
PubChem CID64618327
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
SMILESN#Cc1cccc(NC(=O)CN2CC(CC(=O)O)C2)c1
InChIInChI=1S/C14H15N3O3/c15-6-10-2-1-3-12(4-10)16-13(18)9-17-7-11(8-17)5-14(19)20/h1-4,11H,5,7-9H2,(H,16,18)(H,19,20)
InChIKeyOTZQLVYYCIAMEU-UHFFFAOYSA-N
XLogP0.90
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-2-(3-ethylpyrrolidin-1-yl)acetamide
CID 115688555
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(3-cyanophenyl)acetamide
CID 62062180
2-(3-amino-5-methylpiperidin-1-yl)-N-(3-cyanophenyl)acetamide
CID 79993290
N-(3-cyanophenyl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107226088
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583
N-(3-cyanophenyl)-2-cyclopropylacetamide
CID 56828279
N-(3-cyanophenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 63164005
2-[(3R)-1-benzylpyrrolidin-3-yl]-N-(3-cyanophenyl)acetamide
CID 95784747
1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 43176765
2-[1-[2-(4-carbamoylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618914
N-(3-cyanophenyl)-2-cycloheptylacetamide
CID 115679873
methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742254

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid (CID 64618327) is 2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid is N#Cc1cccc(NC(=O)CN2CC(CC(=O)O)C2)c1.
What is the InChIKey of 2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid?
The InChIKey is OTZQLVYYCIAMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c15-6-10-2-1-3-12(4-10)16-13(18)9-17-7-11(8-17)5-14(19)20/h1-4,11H,5,7-9H2,(H,16,18)(H,19,20).
What are the key properties of 2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid?
2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid has a molecular weight of 273.29 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64618327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).