propan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate

C14H18Cl2N2O6 — CID 70480214

IUPACpropan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)C(C(=O)OC(C)C)N1C(=O)C(NC(=O)C(=O)OC)C1Cl
InChIInChI=1S/C14H18Cl2N2O6/c1-6(2)24-13(21)9(7(3)5-15)18-10(16)8(12(18)20)17-11(19)14(22)23-4/h6,8-10H,3,5H2,1-2,4H3,(H,17,19)
InChIKeyXZKNUCUFUSRAAF-UHFFFAOYSA-N
MW381.21 g/mol
LogP0.17
Rot. Bonds6

About propan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate

propan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate (PubChem CID 70480214) has the molecular formula C14H18Cl2N2O6 and a molecular weight of 381.21 g/mol. Its IUPAC name is propan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
PubChem CID70480214
Molecular FormulaC14H18Cl2N2O6
Molecular Weight381.21 g/mol
Exact Mass380.05
IUPAC Namepropan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)C(C(=O)OC(C)C)N1C(=O)C(NC(=O)C(=O)OC)C1Cl
InChIInChI=1S/C14H18Cl2N2O6/c1-6(2)24-13(21)9(7(3)5-15)18-10(16)8(12(18)20)17-11(19)14(22)23-4/h6,8-10H,3,5H2,1-2,4H3,(H,17,19)
InChIKeyXZKNUCUFUSRAAF-UHFFFAOYSA-N
XLogP0.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 propan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The IUPAC name of propan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate (CID 70480214) is propan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate.
What is the SMILES notation for propan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The canonical SMILES for propan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate is C=C(CCl)C(C(=O)OC(C)C)N1C(=O)C(NC(=O)C(=O)OC)C1Cl.
What is the InChIKey of propan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The InChIKey is XZKNUCUFUSRAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O6/c1-6(2)24-13(21)9(7(3)5-15)18-10(16)8(12(18)20)17-11(19)14(22)23-4/h6,8-10H,3,5H2,1-2,4H3,(H,17,19).
What are the key properties of propan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
propan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate has a molecular weight of 381.21 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-chloro-3-[(2-methoxy-2-oxoacetyl)amino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate is sourced from PubChem (CID 70480214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).