methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate

C18H16ClNO3 — CID 57028642

IUPACmethyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc([C@H](c2ccc(Cl)cc2)N2CC(=O)C2)cc1
InChIInChI=1S/C18H16ClNO3/c1-23-18(22)14-4-2-12(3-5-14)17(20-10-16(21)11-20)13-6-8-15(19)9-7-13/h2-9,17H,10-11H2,1H3/t17-/m1/s1
InChIKeyNCLADKONILKHKA-QGZVFWFLSA-N
MW329.78 g/mol
LogP3.10
Rot. Bonds4

About methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate

methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate (PubChem CID 57028642) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate
PubChem CID57028642
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Namemethyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc([C@H](c2ccc(Cl)cc2)N2CC(=O)C2)cc1
InChIInChI=1S/C18H16ClNO3/c1-23-18(22)14-4-2-12(3-5-14)17(20-10-16(21)11-20)13-6-8-15(19)9-7-13/h2-9,17H,10-11H2,1H3/t17-/m1/s1
InChIKeyNCLADKONILKHKA-QGZVFWFLSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate (CID 57028642) is methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate is COC(=O)c1ccc([C@H](c2ccc(Cl)cc2)N2CC(=O)C2)cc1.
What is the InChIKey of methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate?
The InChIKey is NCLADKONILKHKA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-23-18(22)14-4-2-12(3-5-14)17(20-10-16(21)11-20)13-6-8-15(19)9-7-13/h2-9,17H,10-11H2,1H3/t17-/m1/s1.
What are the key properties of methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate?
methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate has a molecular weight of 329.78 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate is sourced from PubChem (CID 57028642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).