(1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate

C20H20N2O2 — CID 10018902

IUPAC(1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate
SMILESN#CCC(=O)OCC1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N2O2/c21-13-11-19(23)24-15-18-12-14-22(18)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,20H,11-12,14-15H2
InChIKeyNCCGECSNHOUCFS-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.31
Rot. Bonds6

About (1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate

(1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate (PubChem CID 10018902) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate.

Molecular Properties

Compound Name(1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate
PubChem CID10018902
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate
SMILESN#CCC(=O)OCC1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N2O2/c21-13-11-19(23)24-15-18-12-14-22(18)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,20H,11-12,14-15H2
InChIKeyNCCGECSNHOUCFS-UHFFFAOYSA-N
XLogP3.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate?
The IUPAC name of (1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate (CID 10018902) is (1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate.
What is the SMILES notation for (1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate?
The canonical SMILES for (1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate is N#CCC(=O)OCC1CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate?
The InChIKey is NCCGECSNHOUCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c21-13-11-19(23)24-15-18-12-14-22(18)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,20H,11-12,14-15H2.
What are the key properties of (1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate?
(1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate has a molecular weight of 320.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate is sourced from PubChem (CID 10018902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).