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

C12H14Cl4N2O5 — CID 22796590

IUPACmethyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC)N1C(=O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H]1Cl
InChIInChI=1S/C12H14Cl4N2O5/c1-5(2)7(10(20)22-3)18-8(13)6(9(18)19)17-11(21)23-4-12(14,15)16/h6-8H,1,4H2,2-3H3,(H,17,21)/t6-,7?,8+/m1/s1
InChIKeyMMANKHYVWVWLAD-QUFPSDLASA-N
MW408.07 g/mol
LogP1.98
Rot. Bonds5

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

methyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 22796590) has the molecular formula C12H14Cl4N2O5 and a molecular weight of 408.07 g/mol. Its IUPAC name is methyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate
PubChem CID22796590
Molecular FormulaC12H14Cl4N2O5
Molecular Weight408.07 g/mol
Exact Mass405.97
IUPAC Namemethyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC)N1C(=O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H]1Cl
InChIInChI=1S/C12H14Cl4N2O5/c1-5(2)7(10(20)22-3)18-8(13)6(9(18)19)17-11(21)23-4-12(14,15)16/h6-8H,1,4H2,2-3H3,(H,17,21)/t6-,7?,8+/m1/s1
InChIKeyMMANKHYVWVWLAD-QUFPSDLASA-N
XLogP1.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.07
LogP ≤ 51.98
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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Related Compounds

CID 20281557
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CID 20281605
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CID 20281621
CID 20281621
CID 57013108
CID 57013108
CID 70479978
CID 70479978
CID 70480214
CID 70480214
CID 88831427
CID 88831427
CID 88831428
CID 88831428
CID 20281547
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CID 20281583
CID 20281583

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of methyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate (CID 22796590) is methyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for methyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for methyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OC)N1C(=O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H]1Cl.
What is the InChIKey of methyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is MMANKHYVWVWLAD-QUFPSDLASA-N. The full InChI is InChI=1S/C12H14Cl4N2O5/c1-5(2)7(10(20)22-3)18-8(13)6(9(18)19)17-11(21)23-4-12(14,15)16/h6-8H,1,4H2,2-3H3,(H,17,21)/t6-,7?,8+/m1/s1.
What are the key properties of methyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate?
methyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 408.07 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 22796590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).