tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

C13H18ClN3O3 — CID 177230701

IUPACtert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)Cc2ncc(C(=O)Cl)n21
InChIInChI=1S/C13H18ClN3O3/c1-8-6-16(12(19)20-13(2,3)4)7-10-15-5-9(11(14)18)17(8)10/h5,8H,6-7H2,1-4H3
InChIKeyXTTYMBZHNBGXOI-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.57
Rot. Bonds1

About tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (PubChem CID 177230701) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
PubChem CID177230701
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Nametert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)Cc2ncc(C(=O)Cl)n21
InChIInChI=1S/C13H18ClN3O3/c1-8-6-16(12(19)20-13(2,3)4)7-10-15-5-9(11(14)18)17(8)10/h5,8H,6-7H2,1-4H3
InChIKeyXTTYMBZHNBGXOI-UHFFFAOYSA-N
XLogP2.57
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-acetyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;1-chloro-2-propylbenzene
CID 177230406
tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 177231574
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CID 86596339
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
CID 172678363
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
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CID 87177247
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CID 164877477
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 100617259
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (CID 177230701) is tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is CC1CN(C(=O)OC(C)(C)C)Cc2ncc(C(=O)Cl)n21.
What is the InChIKey of tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is XTTYMBZHNBGXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-8-6-16(12(19)20-13(2,3)4)7-10-15-5-9(11(14)18)17(8)10/h5,8H,6-7H2,1-4H3.
What are the key properties of tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 299.76 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbonochloridoyl-5-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 177230701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).