tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C14H21N3O4S — CID 118607897

IUPACtert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCn1c(S(=O)(=O)C2CC2)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21N3O4S/c1-14(2,3)21-13(18)17-7-10-11(8-17)16(4)12(15-10)22(19,20)9-5-6-9/h9H,5-8H2,1-4H3
InChIKeyVCSNGQBBERQTFX-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.61
Rot. Bonds2

About tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118607897) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118607897
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Nametert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCn1c(S(=O)(=O)C2CC2)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21N3O4S/c1-14(2,3)21-13(18)17-7-10-11(8-17)16(4)12(15-10)22(19,20)9-5-6-9/h9H,5-8H2,1-4H3
InChIKeyVCSNGQBBERQTFX-UHFFFAOYSA-N
XLogP1.61
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118607897) is tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is Cn1c(S(=O)(=O)C2CC2)nc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is VCSNGQBBERQTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-14(2,3)21-13(18)17-7-10-11(8-17)16(4)12(15-10)22(19,20)9-5-6-9/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118607897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).