tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

C20H29ClN3O2+ — CID 178150510

IUPACtert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCC1=[N+](C(=O)OC(C)(C)C)CCN(CC(Cl)c2ccc(C3CC3)cn2)C1
InChIInChI=1S/C20H29ClN3O2/c1-14-12-23(9-10-24(14)19(25)26-20(2,3)4)13-17(21)18-8-7-16(11-22-18)15-5-6-15/h7-8,11,15,17H,5-6,9-10,12-13H2,1-4H3/q+1
InChIKeyJKOYMZMBOQEGFH-UHFFFAOYSA-N
MW378.92 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (PubChem CID 178150510) has the molecular formula C20H29ClN3O2+ and a molecular weight of 378.92 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
PubChem CID178150510
Molecular FormulaC20H29ClN3O2+
Molecular Weight378.92 g/mol
Exact Mass378.19
IUPAC Nametert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCC1=[N+](C(=O)OC(C)(C)C)CCN(CC(Cl)c2ccc(C3CC3)cn2)C1
InChIInChI=1S/C20H29ClN3O2/c1-14-12-23(9-10-24(14)19(25)26-20(2,3)4)13-17(21)18-8-7-16(11-22-18)15-5-6-15/h7-8,11,15,17H,5-6,9-10,12-13H2,1-4H3/q+1
InChIKeyJKOYMZMBOQEGFH-UHFFFAOYSA-N
XLogP3.96
TPSA45.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.92
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150649
tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178149207
tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150220
tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178149821
tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150202
5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid
CID 178149138
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid
CID 178149169
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 178151501
tert-butyl N-(5-cyclopropyl-2-pyridinyl)carbamate;formic acid
CID 145262519
tert-butyl (2S)-2-[[6-(difluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 21345219
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177161028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (CID 178150510) is tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is CC1=[N+](C(=O)OC(C)(C)C)CCN(CC(Cl)c2ccc(C3CC3)cn2)C1.
What is the InChIKey of tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The InChIKey is JKOYMZMBOQEGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN3O2/c1-14-12-23(9-10-24(14)19(25)26-20(2,3)4)13-17(21)18-8-7-16(11-22-18)15-5-6-15/h7-8,11,15,17H,5-6,9-10,12-13H2,1-4H3/q+1.
What are the key properties of tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate has a molecular weight of 378.92 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is sourced from PubChem (CID 178150510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).