3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide

C13H24N2O4S — CID 138005932

IUPAC3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide
SMILESCOC1(OC)CCN(C(=O)NCC2(SC)CC2)CC1O
InChIInChI=1S/C13H24N2O4S/c1-18-13(19-2)6-7-15(8-10(13)16)11(17)14-9-12(20-3)4-5-12/h10,16H,4-9H2,1-3H3,(H,14,17)
InChIKeyZHJCPHRKRHITJN-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.65
Rot. Bonds5

About 3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide

3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide (PubChem CID 138005932) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide
PubChem CID138005932
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide
SMILESCOC1(OC)CCN(C(=O)NCC2(SC)CC2)CC1O
InChIInChI=1S/C13H24N2O4S/c1-18-13(19-2)6-7-15(8-10(13)16)11(17)14-9-12(20-3)4-5-12/h10,16H,4-9H2,1-3H3,(H,14,17)
InChIKeyZHJCPHRKRHITJN-UHFFFAOYSA-N
XLogP0.65
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide?
The IUPAC name of 3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide (CID 138005932) is 3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for 3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide is COC1(OC)CCN(C(=O)NCC2(SC)CC2)CC1O.
What is the InChIKey of 3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide?
The InChIKey is ZHJCPHRKRHITJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-18-13(19-2)6-7-15(8-10(13)16)11(17)14-9-12(20-3)4-5-12/h10,16H,4-9H2,1-3H3,(H,14,17).
What are the key properties of 3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide?
3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide has a molecular weight of 304.41 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 138005932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).