methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate

C9H13NO3 — CID 14297020

IUPACmethyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1NC(=O)C1(C)C
InChIInChI=1S/C9H13NO3/c1-9(2)6(10-8(9)12)4-5-7(11)13-3/h4-6H,1-3H3,(H,10,12)/b5-4+
InChIKeyILCLVWHFUDHTTB-SNAWJCMRSA-N
MW183.21 g/mol
LogP0.24
Rot. Bonds2

About methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate

methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate (PubChem CID 14297020) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate
PubChem CID14297020
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1NC(=O)C1(C)C
InChIInChI=1S/C9H13NO3/c1-9(2)6(10-8(9)12)4-5-7(11)13-3/h4-6H,1-3H3,(H,10,12)/b5-4+
InChIKeyILCLVWHFUDHTTB-SNAWJCMRSA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate (CID 14297020) is methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate is COC(=O)/C=C/C1NC(=O)C1(C)C.
What is the InChIKey of methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate?
The InChIKey is ILCLVWHFUDHTTB-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H13NO3/c1-9(2)6(10-8(9)12)4-5-7(11)13-3/h4-6H,1-3H3,(H,10,12)/b5-4+.
What are the key properties of methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate?
methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,3-dimethyl-4-oxoazetidin-2-yl)prop-2-enoate is sourced from PubChem (CID 14297020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).