[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium

C18H29N2O4S+ — CID 7988281

IUPAC[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
SMILESCc1cc(C(=O)C[NH+](C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c(C)n1C
InChIInChI=1S/C18H28N2O4S/c1-13-9-17(14(2)19(13)3)18(21)11-20(10-16-5-4-7-24-16)15-6-8-25(22,23)12-15/h9,15-16H,4-8,10-12H2,1-3H3/p+1/t15-,16+/m1/s1
InChIKeyHQVMQDWRMGEIIK-CVEARBPZSA-O
MW369.51 g/mol
LogP0.08
Rot. Bonds6

About [(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium

[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium (PubChem CID 7988281) has the molecular formula C18H29N2O4S+ and a molecular weight of 369.51 g/mol. Its IUPAC name is [(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium.

Molecular Properties

Compound Name[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
PubChem CID7988281
Molecular FormulaC18H29N2O4S+
Molecular Weight369.51 g/mol
Exact Mass369.18
IUPAC Name[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
SMILESCc1cc(C(=O)C[NH+](C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c(C)n1C
InChIInChI=1S/C18H28N2O4S/c1-13-9-17(14(2)19(13)3)18(21)11-20(10-16-5-4-7-24-16)15-6-8-25(22,23)12-15/h9,15-16H,4-8,10-12H2,1-3H3/p+1/t15-,16+/m1/s1
InChIKeyHQVMQDWRMGEIIK-CVEARBPZSA-O
XLogP0.08
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium?
The IUPAC name of [(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium (CID 7988281) is [(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium.
What is the SMILES notation for [(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium?
The canonical SMILES for [(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium is Cc1cc(C(=O)C[NH+](C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c(C)n1C.
What is the InChIKey of [(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium?
The InChIKey is HQVMQDWRMGEIIK-CVEARBPZSA-O. The full InChI is InChI=1S/C18H28N2O4S/c1-13-9-17(14(2)19(13)3)18(21)11-20(10-16-5-4-7-24-16)15-6-8-25(22,23)12-15/h9,15-16H,4-8,10-12H2,1-3H3/p+1/t15-,16+/m1/s1.
What are the key properties of [(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium?
[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium has a molecular weight of 369.51 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium is sourced from PubChem (CID 7988281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).