tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C15H25N3O4S — CID 118614097

IUPACtert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCS(=O)(=O)c1nc2c(n1C(C)C)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H25N3O4S/c1-7-23(20,21)13-16-11-8-17(14(19)22-15(4,5)6)9-12(11)18(13)10(2)3/h10H,7-9H2,1-6H3
InChIKeyOPNOIXDPYBYVMP-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118614097) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118614097
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Nametert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCS(=O)(=O)c1nc2c(n1C(C)C)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H25N3O4S/c1-7-23(20,21)13-16-11-8-17(14(19)22-15(4,5)6)9-12(11)18(13)10(2)3/h10H,7-9H2,1-6H3
InChIKeyOPNOIXDPYBYVMP-UHFFFAOYSA-N
XLogP2.51
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate with MolForge

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Related Compounds

Tert-butyl 2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 153944122
Tert-butyl 3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 153944128
3-(Difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid
CID 174889584
Tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118607897
tert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118613822
Tert-butyl 3-ethyl-2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118613831
tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118613834
5-Hydroxy-3-propan-2-yl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613872
Tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate
CID 118613876
2-Ethylsulfonyl-5-hydroxy-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613903
tert-butyl 2-propan-2-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614036
Tert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118614097) is tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CCS(=O)(=O)c1nc2c(n1C(C)C)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is OPNOIXDPYBYVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-7-23(20,21)13-16-11-8-17(14(19)22-15(4,5)6)9-12(11)18(13)10(2)3/h10H,7-9H2,1-6H3.
What are the key properties of tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethylsulfonyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118614097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).