(3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol

C13H23N3O4S — CID 46994800

IUPAC(3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCCN(Cc1nccn1CCOC)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C13H23N3O4S/c1-3-15(11-9-21(18,19)10-12(11)17)8-13-14-4-5-16(13)6-7-20-2/h4-5,11-12,17H,3,6-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyHGPXEZPCNHNECI-RYUDHWBXSA-N
MW317.41 g/mol
LogP-0.49
Rot. Bonds7

About (3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol

(3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol (PubChem CID 46994800) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is (3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol
PubChem CID46994800
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name(3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCCN(Cc1nccn1CCOC)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C13H23N3O4S/c1-3-15(11-9-21(18,19)10-12(11)17)8-13-14-4-5-16(13)6-7-20-2/h4-5,11-12,17H,3,6-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyHGPXEZPCNHNECI-RYUDHWBXSA-N
XLogP-0.49
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol (CID 46994800) is (3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol is CCN(Cc1nccn1CCOC)[C@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol?
The InChIKey is HGPXEZPCNHNECI-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-3-15(11-9-21(18,19)10-12(11)17)8-13-14-4-5-16(13)6-7-20-2/h4-5,11-12,17H,3,6-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol has a molecular weight of 317.41 g/mol, XLogP of -0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 46994800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).