tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C13H21N3O4S — CID 118614045

IUPACtert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)S(=O)(=O)c1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H21N3O4S/c1-8(2)21(18,19)11-14-9-6-16(7-10(9)15-11)12(17)20-13(3,4)5/h8H,6-7H2,1-5H3,(H,14,15)
InChIKeyWVRNZTHAVLHDEF-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.84
Rot. Bonds2

About tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118614045) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118614045
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Nametert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)S(=O)(=O)c1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H21N3O4S/c1-8(2)21(18,19)11-14-9-6-16(7-10(9)15-11)12(17)20-13(3,4)5/h8H,6-7H2,1-5H3,(H,14,15)
InChIKeyWVRNZTHAVLHDEF-UHFFFAOYSA-N
XLogP1.84
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 118614045) is tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)S(=O)(=O)c1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is WVRNZTHAVLHDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-8(2)21(18,19)11-14-9-6-16(7-10(9)15-11)12(17)20-13(3,4)5/h8H,6-7H2,1-5H3,(H,14,15).
What are the key properties of tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118614045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).