tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate

C13H21N3O3 — CID 131638053

IUPACtert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cncn2CC(CO)C1
InChIInChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)15-5-10(8-17)6-16-9-14-4-11(16)7-15/h4,9-10,17H,5-8H2,1-3H3
InChIKeyGVYNBDUBWFTAFQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.24
Rot. Bonds1

About tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate

tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate (PubChem CID 131638053) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
PubChem CID131638053
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nametert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cncn2CC(CO)C1
InChIInChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)15-5-10(8-17)6-16-9-14-4-11(16)7-15/h4,9-10,17H,5-8H2,1-3H3
InChIKeyGVYNBDUBWFTAFQ-UHFFFAOYSA-N
XLogP1.24
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The IUPAC name of tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate (CID 131638053) is tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The canonical SMILES for tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate is CC(C)(C)OC(=O)N1Cc2cncn2CC(CO)C1.
What is the InChIKey of tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The InChIKey is GVYNBDUBWFTAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)15-5-10(8-17)6-16-9-14-4-11(16)7-15/h4,9-10,17H,5-8H2,1-3H3.
What are the key properties of tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate is sourced from PubChem (CID 131638053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).