ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate

C12H16Cl2N2O5 — CID 70479978

IUPACethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)C(C(=O)OCC)N1C(=O)C(NC(=O)OC)C1Cl
InChIInChI=1S/C12H16Cl2N2O5/c1-4-21-11(18)8(6(2)5-13)16-9(14)7(10(16)17)15-12(19)20-3/h7-9H,2,4-5H2,1,3H3,(H,15,19)
InChIKeyWATBIOATPFAJQH-UHFFFAOYSA-N
MW339.18 g/mol
LogP0.84
Rot. Bonds6

About ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate

ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate (PubChem CID 70479978) has the molecular formula C12H16Cl2N2O5 and a molecular weight of 339.18 g/mol. Its IUPAC name is ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
PubChem CID70479978
Molecular FormulaC12H16Cl2N2O5
Molecular Weight339.18 g/mol
Exact Mass338.04
IUPAC Nameethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)C(C(=O)OCC)N1C(=O)C(NC(=O)OC)C1Cl
InChIInChI=1S/C12H16Cl2N2O5/c1-4-21-11(18)8(6(2)5-13)16-9(14)7(10(16)17)15-12(19)20-3/h7-9H,2,4-5H2,1,3H3,(H,15,19)
InChIKeyWATBIOATPFAJQH-UHFFFAOYSA-N
XLogP0.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The IUPAC name of ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate (CID 70479978) is ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate.
What is the SMILES notation for ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The canonical SMILES for ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate is C=C(CCl)C(C(=O)OCC)N1C(=O)C(NC(=O)OC)C1Cl.
What is the InChIKey of ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The InChIKey is WATBIOATPFAJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O5/c1-4-21-11(18)8(6(2)5-13)16-9(14)7(10(16)17)15-12(19)20-3/h7-9H,2,4-5H2,1,3H3,(H,15,19).
What are the key properties of ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate has a molecular weight of 339.18 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate is sourced from PubChem (CID 70479978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).