(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone

C14H25N2O2+ — CID 140802684

IUPAC(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone
SMILESCOC1CC(C(=O)N2CC=[N+](C(C)(C)C)CC2)C1
InChIInChI=1S/C14H25N2O2/c1-14(2,3)16-7-5-15(6-8-16)13(17)11-9-12(10-11)18-4/h7,11-12H,5-6,8-10H2,1-4H3/q+1
InChIKeyHTFIJOOFPKZMOW-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.14
Rot. Bonds2

About (1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone

(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone (PubChem CID 140802684) has the molecular formula C14H25N2O2+ and a molecular weight of 253.37 g/mol. Its IUPAC name is (1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone.

Molecular Properties

Compound Name(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone
PubChem CID140802684
Molecular FormulaC14H25N2O2+
Molecular Weight253.37 g/mol
Exact Mass253.19
IUPAC Name(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone
SMILESCOC1CC(C(=O)N2CC=[N+](C(C)(C)C)CC2)C1
InChIInChI=1S/C14H25N2O2/c1-14(2,3)16-7-5-15(6-8-16)13(17)11-9-12(10-11)18-4/h7,11-12H,5-6,8-10H2,1-4H3/q+1
InChIKeyHTFIJOOFPKZMOW-UHFFFAOYSA-N
XLogP1.14
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
CID 140893061
[4-(dimethylamino)piperidin-1-yl]-(3-methoxycyclobutyl)methanone
CID 154866121
2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 136556441
(3-aminocyclobutyl)-(3-methoxyazetidin-1-yl)methanone
CID 164660908
azepan-1-yl-(4-methoxycyclohexyl)methanone
CID 112530492
1-(3-methoxyazetidin-1-yl)-3,3-dimethylbutan-1-one
CID 118084446
(4-hydroxypiperidin-1-yl)-(4-methoxycyclohexyl)methanone
CID 112531209
3-(4-methoxypiperidine-1-carbonyl)cyclobutan-1-one
CID 171109226
(3S,5R)-5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 155971423
3-methoxycyclobutane-1-carboximidamide;hydrochloride
CID 105432531
(9-amino-3-bicyclo[3.3.1]nonanyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone;hydrochloride
CID 120991765
(3-methoxycyclobutyl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 166109425

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone?
The IUPAC name of (1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone (CID 140802684) is (1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone.
What is the SMILES notation for (1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone?
The canonical SMILES for (1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone is COC1CC(C(=O)N2CC=[N+](C(C)(C)C)CC2)C1.
What is the InChIKey of (1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone?
The InChIKey is HTFIJOOFPKZMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N2O2/c1-14(2,3)16-7-5-15(6-8-16)13(17)11-9-12(10-11)18-4/h7,11-12H,5-6,8-10H2,1-4H3/q+1.
What are the key properties of (1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone?
(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone has a molecular weight of 253.37 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone is sourced from PubChem (CID 140802684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).