2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate

C14H18Cl3NO4 — CID 122396426

IUPAC2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate
SMILESCC1=C[C@@H](CC(=O)OC(C)C)N(C(=O)OCC(Cl)(Cl)Cl)C=C1
InChIInChI=1S/C14H18Cl3NO4/c1-9(2)22-12(19)7-11-6-10(3)4-5-18(11)13(20)21-8-14(15,16)17/h4-6,9,11H,7-8H2,1-3H3/t11-/m0/s1
InChIKeyXIGAWQWTFXQTFS-NSHDSACASA-N
MW370.66 g/mol
LogP3.98
Rot. Bonds4

About 2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate

2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate (PubChem CID 122396426) has the molecular formula C14H18Cl3NO4 and a molecular weight of 370.66 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate
PubChem CID122396426
Molecular FormulaC14H18Cl3NO4
Molecular Weight370.66 g/mol
Exact Mass369.03
IUPAC Name2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate
SMILESCC1=C[C@@H](CC(=O)OC(C)C)N(C(=O)OCC(Cl)(Cl)Cl)C=C1
InChIInChI=1S/C14H18Cl3NO4/c1-9(2)22-12(19)7-11-6-10(3)4-5-18(11)13(20)21-8-14(15,16)17/h4-6,9,11H,7-8H2,1-3H3/t11-/m0/s1
InChIKeyXIGAWQWTFXQTFS-NSHDSACASA-N
XLogP3.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.66
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate
CID 139258856
ethyl 2-cyano-4-methyl-2H-pyridine-1-carboxylate
CID 13397705
2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate
CID 139091219
2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate
CID 177453721
ethyl 4-chloro-2-methyl-2H-pyridine-1-carboxylate
CID 140970720
propan-2-yl 2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]acetate
CID 83983182
2-O-ethyl 1-O-(2,2,2-trichloroethyl) (2R)-4-ethyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 56978242
propan-2-yl 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetate
CID 62408199
propan-2-yl 4,4,4-trichloro-3-methylbutanoate
CID 134975622
propan-2-yl 2-(1-benzylpiperidin-4-yl)acetate
CID 83983157
propan-2-yl 2-(1-methylpiperidin-4-yl)acetate
CID 83983017
2,2,2-trichloroethyl 4-methylpentanoate
CID 527273

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate (CID 122396426) is 2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate is CC1=C[C@@H](CC(=O)OC(C)C)N(C(=O)OCC(Cl)(Cl)Cl)C=C1.
What is the InChIKey of 2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate?
The InChIKey is XIGAWQWTFXQTFS-NSHDSACASA-N. The full InChI is InChI=1S/C14H18Cl3NO4/c1-9(2)22-12(19)7-11-6-10(3)4-5-18(11)13(20)21-8-14(15,16)17/h4-6,9,11H,7-8H2,1-3H3/t11-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate?
2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate has a molecular weight of 370.66 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2R)-4-methyl-2-(2-oxo-2-propan-2-yloxyethyl)-2H-pyridine-1-carboxylate is sourced from PubChem (CID 122396426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).