azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate

C15H20ClNO3 — CID 162194799

IUPACazetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(c1ccc(Cl)cc1)C1CNC1
InChIInChI=1S/C10H10ClNO.C5H10O2/c11-9-3-1-7(2-4-9)10(13)8-5-12-6-8;1-5(2,3)7-4-6/h1-4,8,12H,5-6H2;4H,1-3H3
InChIKeyZQUKJDYWWSEELN-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.70
Rot. Bonds3

About azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate

azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate (PubChem CID 162194799) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate.

Molecular Properties

Compound Nameazetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate
PubChem CID162194799
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nameazetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(c1ccc(Cl)cc1)C1CNC1
InChIInChI=1S/C10H10ClNO.C5H10O2/c11-9-3-1-7(2-4-9)10(13)8-5-12-6-8;1-5(2,3)7-4-6/h1-4,8,12H,5-6H2;4H,1-3H3
InChIKeyZQUKJDYWWSEELN-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate?
The IUPAC name of azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate (CID 162194799) is azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate.
What is the SMILES notation for azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate?
The canonical SMILES for azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate is CC(C)(C)OC=O.O=C(c1ccc(Cl)cc1)C1CNC1.
What is the InChIKey of azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate?
The InChIKey is ZQUKJDYWWSEELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO.C5H10O2/c11-9-3-1-7(2-4-9)10(13)8-5-12-6-8;1-5(2,3)7-4-6/h1-4,8,12H,5-6H2;4H,1-3H3.
What are the key properties of azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate?
azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate has a molecular weight of 297.78 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl-(4-chlorophenyl)methanone;tert-butyl formate is sourced from PubChem (CID 162194799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).