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

C15H30N2O3S — CID 46987259

IUPAC(3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCCN(CC1CCN(C(C)C)CC1)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C15H30N2O3S/c1-4-16(14-10-21(19,20)11-15(14)18)9-13-5-7-17(8-6-13)12(2)3/h12-15,18H,4-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyHERCUWDYETWEJM-GJZGRUSLSA-N
MW318.48 g/mol
LogP0.59
Rot. Bonds5

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

(3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol (PubChem CID 46987259) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is (3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol
PubChem CID46987259
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Name(3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol
SMILESCCN(CC1CCN(C(C)C)CC1)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C15H30N2O3S/c1-4-16(14-10-21(19,20)11-15(14)18)9-13-5-7-17(8-6-13)12(2)3/h12-15,18H,4-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyHERCUWDYETWEJM-GJZGRUSLSA-N
XLogP0.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol (CID 46987259) is (3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol is CCN(CC1CCN(C(C)C)CC1)[C@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol?
The InChIKey is HERCUWDYETWEJM-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-4-16(14-10-21(19,20)11-15(14)18)9-13-5-7-17(8-6-13)12(2)3/h12-15,18H,4-11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of (3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol has a molecular weight of 318.48 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[ethyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 46987259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).