methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate

C15H20N2O3 — CID 116677618

IUPACmethyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)C(C)C1CNC1)c1ccccc1
InChIInChI=1S/C15H20N2O3/c1-10(12-8-16-9-12)14(18)17-13(15(19)20-2)11-6-4-3-5-7-11/h3-7,10,12-13,16H,8-9H2,1-2H3,(H,17,18)
InChIKeyTWYJNXYGFGRRAR-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.87
Rot. Bonds5

About methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate

methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate (PubChem CID 116677618) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate
PubChem CID116677618
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)C(C)C1CNC1)c1ccccc1
InChIInChI=1S/C15H20N2O3/c1-10(12-8-16-9-12)14(18)17-13(15(19)20-2)11-6-4-3-5-7-11/h3-7,10,12-13,16H,8-9H2,1-2H3,(H,17,18)
InChIKeyTWYJNXYGFGRRAR-UHFFFAOYSA-N
XLogP0.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azetidin-3-yl)-N-[cyclopropyl(phenyl)methyl]propanamide
CID 116675630
methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate
CID 115624418
methyl 2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetate
CID 62668946
2-(azetidin-3-yl)-N-(1-phenylpropan-2-yl)propanamide
CID 116677788
methyl 2-phenyl-2-(propan-2-yloxycarbonylamino)acetate
CID 62115268
methyl (2R)-2-[[(2S)-2-hydroxy-4-methylpentanoyl]amino]-2-phenylacetate
CID 10660316
methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 71308112
2-(azetidin-3-yl)-N-(2-phenoxyethyl)propanamide
CID 116677486
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 116676904
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride
CID 142643304

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate?
The IUPAC name of methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate (CID 116677618) is methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate?
The canonical SMILES for methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate is COC(=O)C(NC(=O)C(C)C1CNC1)c1ccccc1.
What is the InChIKey of methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate?
The InChIKey is TWYJNXYGFGRRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(12-8-16-9-12)14(18)17-13(15(19)20-2)11-6-4-3-5-7-11/h3-7,10,12-13,16H,8-9H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate?
methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate has a molecular weight of 276.34 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate is sourced from PubChem (CID 116677618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).