2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid

C16H22N2O3 — CID 64618096

IUPAC2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid
SMILESCC(C)c1ccc(NC(=O)CN2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-11(2)13-3-5-14(6-4-13)17-15(19)10-18-8-12(9-18)7-16(20)21/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXBFFKWLNHRIMSV-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.15
Rot. Bonds6

About 2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid

2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid (PubChem CID 64618096) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid
PubChem CID64618096
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid
SMILESCC(C)c1ccc(NC(=O)CN2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-11(2)13-3-5-14(6-4-13)17-15(19)10-18-8-12(9-18)7-16(20)21/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXBFFKWLNHRIMSV-UHFFFAOYSA-N
XLogP2.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(4-ethylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64616490
2-[1-[2-oxo-2-(4-propylanilino)ethyl]azetidin-3-yl]acetic acid
CID 64616096
2-[1-[2-(4-carbamoylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618914
2-[(3S)-3-aminopyrrolidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
CID 119933876
2-(4-hydroxypiperidin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39902284
2-(3-methylpiperidin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 22197766
2-[1-[2-(2-methylsulfanylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618693
2-[1-[2-(2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618917
2-cyclopentyl-N-(4-propan-2-ylphenyl)acetamide
CID 11839703
2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618327
2-[3-(difluoromethyl)azetidin-1-yl]-N-(4-methylphenyl)acetamide
CID 171998342
2-[1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79611369

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid (CID 64618096) is 2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid is CC(C)c1ccc(NC(=O)CN2CC(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid?
The InChIKey is XBFFKWLNHRIMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)13-3-5-14(6-4-13)17-15(19)10-18-8-12(9-18)7-16(20)21/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid?
2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64618096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).