7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid

C12H18N4O4 — CID 118394519

IUPAC7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2nc(C(=O)O)nn2CC1
InChIInChI=1S/C12H18N4O4/c1-12(2,3)20-11(19)15-5-4-8-13-9(10(17)18)14-16(8)7-6-15/h4-7H2,1-3H3,(H,17,18)
InChIKeyICYVZBGCDILIDP-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.77
Rot. Bonds1

About 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid

7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid (PubChem CID 118394519) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid
PubChem CID118394519
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2nc(C(=O)O)nn2CC1
InChIInChI=1S/C12H18N4O4/c1-12(2,3)20-11(19)15-5-4-8-13-9(10(17)18)14-16(8)7-6-15/h4-7H2,1-3H3,(H,17,18)
InChIKeyICYVZBGCDILIDP-UHFFFAOYSA-N
XLogP0.77
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-iodo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
CID 130115016
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
CID 88986772
CID 88986772
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680
tert-butyl 4-(2-amino-2-oxoethylidene)piperidine-1-carboxylate
CID 144814934
6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxylic acid
CID 53302298
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 4-prop-2-ynylidenepiperidine-1-carboxylate
CID 86661548
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 56972866
tert-butyl 4-phosphanylpiperazine-1-carboxylate;ethane
CID 90729133

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid (CID 118394519) is 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCc2nc(C(=O)O)nn2CC1.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid?
The InChIKey is ICYVZBGCDILIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-12(2,3)20-11(19)15-5-4-8-13-9(10(17)18)14-16(8)7-6-15/h4-7H2,1-3H3,(H,17,18).
What are the key properties of 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid?
7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 118394519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).