tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C15H23N3O4S — CID 118613875

IUPACtert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(=O)OCCCSc1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H23N3O4S/c1-10(19)21-6-5-7-23-13-16-11-8-18(9-12(11)17-13)14(20)22-15(2,3)4/h5-9H2,1-4H3,(H,16,17)
InChIKeyWVAHEGVXGOHUHD-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.71
Rot. Bonds5

About tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118613875) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118613875
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(=O)OCCCSc1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H23N3O4S/c1-10(19)21-6-5-7-23-13-16-11-8-18(9-12(11)17-13)14(20)22-15(2,3)4/h5-9H2,1-4H3,(H,16,17)
InChIKeyWVAHEGVXGOHUHD-UHFFFAOYSA-N
XLogP2.71
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 118613875) is tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(=O)OCCCSc1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is WVAHEGVXGOHUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-10(19)21-6-5-7-23-13-16-11-8-18(9-12(11)17-13)14(20)22-15(2,3)4/h5-9H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118613875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).