(3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one

C16H19NO3 — CID 122625875

IUPAC(3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one
SMILESC=C(C)C(=O)[C@@H]1C(=O)N(C)[C@H]1COCc1ccccc1
InChIInChI=1S/C16H19NO3/c1-11(2)15(18)14-13(17(3)16(14)19)10-20-9-12-7-5-4-6-8-12/h4-8,13-14H,1,9-10H2,2-3H3/t13-,14+/m0/s1
InChIKeyQJBDFHYTVUIGRG-UONOGXRCSA-N
MW273.33 g/mol
LogP1.81
Rot. Bonds6

About (3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one

(3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one (PubChem CID 122625875) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one
PubChem CID122625875
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one
SMILESC=C(C)C(=O)[C@@H]1C(=O)N(C)[C@H]1COCc1ccccc1
InChIInChI=1S/C16H19NO3/c1-11(2)15(18)14-13(17(3)16(14)19)10-20-9-12-7-5-4-6-8-12/h4-8,13-14H,1,9-10H2,2-3H3/t13-,14+/m0/s1
InChIKeyQJBDFHYTVUIGRG-UONOGXRCSA-N
XLogP1.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 102080852
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CID 161313656
[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one?
The IUPAC name of (3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one (CID 122625875) is (3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one.
What is the SMILES notation for (3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one?
The canonical SMILES for (3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one is C=C(C)C(=O)[C@@H]1C(=O)N(C)[C@H]1COCc1ccccc1.
What is the InChIKey of (3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one?
The InChIKey is QJBDFHYTVUIGRG-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(2)15(18)14-13(17(3)16(14)19)10-20-9-12-7-5-4-6-8-12/h4-8,13-14H,1,9-10H2,2-3H3/t13-,14+/m0/s1.
What are the key properties of (3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one?
(3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one has a molecular weight of 273.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one is sourced from PubChem (CID 122625875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).