2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid

C11H12Cl4N2O5 — CID 57013108

IUPAC2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H]1Cl
InChIInChI=1S/C11H12Cl4N2O5/c1-4(2)6(9(19)20)17-7(12)5(8(17)18)16-10(21)22-3-11(13,14)15/h5-7H,1,3H2,2H3,(H,16,21)(H,19,20)/t5-,6?,7+/m1/s1
InChIKeySCPJXLLRZWMHTF-UYMSWOSGSA-N
MW394.04 g/mol
LogP1.89
Rot. Bonds5

About 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid

2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid (PubChem CID 57013108) has the molecular formula C11H12Cl4N2O5 and a molecular weight of 394.04 g/mol. Its IUPAC name is 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid
PubChem CID57013108
Molecular FormulaC11H12Cl4N2O5
Molecular Weight394.04 g/mol
Exact Mass391.95
IUPAC Name2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H]1Cl
InChIInChI=1S/C11H12Cl4N2O5/c1-4(2)6(9(19)20)17-7(12)5(8(17)18)16-10(21)22-3-11(13,14)15/h5-7H,1,3H2,2H3,(H,16,21)(H,19,20)/t5-,6?,7+/m1/s1
InChIKeySCPJXLLRZWMHTF-UYMSWOSGSA-N
XLogP1.89
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.04
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[3-[(2-Chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 56982771
Butyl 2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-3-(chloromethyl)but-3-enoate
CID 20281557
2,2,2-Trichloroethyl 2-[2-chloro-3-(2-cyanopropanoylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
CID 20281605
Methyl 2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)-3-(chloromethyl)but-3-enoate
CID 20281621
methyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate
CID 22796590
2-(3-Amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
CID 56633423
3-(Chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid
CID 57090576
Ethyl 2-[2-chloro-3-(methoxycarbonylamino)-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
CID 70479978
2,2,2-Trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate
CID 88831427
1,2,2-Trichloroethyl 3-methyl-2-[2-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]but-3-enoate
CID 88831428
2,2,2-Trichloroethyl 2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)-3-(chloromethyl)but-3-enoate
CID 20281583
Methyl 2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-3-(chloromethyl)but-3-enoate
CID 20281611

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid?
The IUPAC name of 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid (CID 57013108) is 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid?
The canonical SMILES for 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)N1C(=O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H]1Cl.
What is the InChIKey of 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid?
The InChIKey is SCPJXLLRZWMHTF-UYMSWOSGSA-N. The full InChI is InChI=1S/C11H12Cl4N2O5/c1-4(2)6(9(19)20)17-7(12)5(8(17)18)16-10(21)22-3-11(13,14)15/h5-7H,1,3H2,2H3,(H,16,21)(H,19,20)/t5-,6?,7+/m1/s1.
What are the key properties of 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid?
2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid has a molecular weight of 394.04 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid is sourced from PubChem (CID 57013108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).