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

C11H12Cl4N2O5 — CID 57081642

IUPAC2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoic acid
SMILESCC(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,3H2,1-2H3,(H,16,21)(H,19,20)/t5-,7+/m1/s1
InChIKeyKRAJGMXCOYLZFI-VDTYLAMSSA-N
MW394.04 g/mol
LogP2.24
Rot. Bonds4

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

2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoic acid (PubChem CID 57081642) 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-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoic acid
PubChem CID57081642
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-2-enoic acid
SMILESCC(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,3H2,1-2H3,(H,16,21)(H,19,20)/t5-,7+/m1/s1
InChIKeyKRAJGMXCOYLZFI-VDTYLAMSSA-N
XLogP2.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.04
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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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-2-enoic acid?
The IUPAC name of 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoic acid (CID 57081642) is 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-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-2-enoic acid?
The canonical SMILES for 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoic acid is CC(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-2-enoic acid?
The InChIKey is KRAJGMXCOYLZFI-VDTYLAMSSA-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,3H2,1-2H3,(H,16,21)(H,19,20)/t5-,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-2-enoic acid?
2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoic acid has a molecular weight of 394.04 g/mol, XLogP of 2.24, 4 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-2-enoic acid is sourced from PubChem (CID 57081642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).