tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate

C11H18N4O2 — CID 177053622

IUPACtert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate
SMILESCc1nc2n(n1)C[C@H](NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C11H18N4O2/c1-7-12-9-5-8(6-15(9)14-7)13-10(16)17-11(2,3)4/h8H,5-6H2,1-4H3,(H,13,16)/t8-/m1/s1
InChIKeyVAZHMQKUCXVWBJ-MRVPVSSYSA-N
MW238.29 g/mol
LogP1.04
Rot. Bonds1

About tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate

tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate (PubChem CID 177053622) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate
PubChem CID177053622
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nametert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate
SMILESCc1nc2n(n1)C[C@H](NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C11H18N4O2/c1-7-12-9-5-8(6-15(9)14-7)13-10(16)17-11(2,3)4/h8H,5-6H2,1-4H3,(H,13,16)/t8-/m1/s1
InChIKeyVAZHMQKUCXVWBJ-MRVPVSSYSA-N
XLogP1.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate (CID 177053622) is tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate is Cc1nc2n(n1)C[C@H](NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate?
The InChIKey is VAZHMQKUCXVWBJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-7-12-9-5-8(6-15(9)14-7)13-10(16)17-11(2,3)4/h8H,5-6H2,1-4H3,(H,13,16)/t8-/m1/s1.
What are the key properties of tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate?
tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate has a molecular weight of 238.29 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R)-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]carbamate is sourced from PubChem (CID 177053622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).