7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate

C12H19N3O5 — CID 154701035

IUPAC7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate
SMILESCC(C)(C)OC(=O)N1CCn2cc(C(=O)O)nc2C1.O
InChIInChI=1S/C12H17N3O4.H2O/c1-12(2,3)19-11(18)15-5-4-14-6-8(10(16)17)13-9(14)7-15;/h6H,4-5,7H2,1-3H3,(H,16,17);1H2
InChIKeyKFKXFOWMHUYSGT-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.51
Rot. Bonds1

About 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate

7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate (PubChem CID 154701035) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate
PubChem CID154701035
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate
SMILESCC(C)(C)OC(=O)N1CCn2cc(C(=O)O)nc2C1.O
InChIInChI=1S/C12H17N3O4.H2O/c1-12(2,3)19-11(18)15-5-4-14-6-8(10(16)17)13-9(14)7-15;/h6H,4-5,7H2,1-3H3,(H,16,17);1H2
InChIKeyKFKXFOWMHUYSGT-UHFFFAOYSA-N
XLogP0.51
TPSA116.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate with MolForge

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Related Compounds

tert-butyl 2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 59483777
tert-butyl (3R)-3-[2-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]pyrrolidine-1-carboxylate
CID 171673522
2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125454860
tert-butyl 2-iodo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
CID 130115016
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
7-(4-tert-butylbenzoyl)-N-hydroxy-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 58465723
tert-butyl 3-amino-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 83382871
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate
CID 163971838
tert-butyl 3-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 71305919
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 3-bromo-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 58417733

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate (CID 154701035) is 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate is CC(C)(C)OC(=O)N1CCn2cc(C(=O)O)nc2C1.O.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate?
The InChIKey is KFKXFOWMHUYSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4.H2O/c1-12(2,3)19-11(18)15-5-4-14-6-8(10(16)17)13-9(14)7-15;/h6H,4-5,7H2,1-3H3,(H,16,17);1H2.
What are the key properties of 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate?
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate has a molecular weight of 285.30 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;hydrate is sourced from PubChem (CID 154701035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).