methyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate

C12H24N2O4S — CID 55175428

IUPACmethyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCCC(CNC(C)C)C1
InChIInChI=1S/C12H24N2O4S/c1-10(2)13-7-11-5-4-6-14(8-11)19(16,17)9-12(15)18-3/h10-11,13H,4-9H2,1-3H3
InChIKeyHOYWHUGZBHETKG-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.20
Rot. Bonds6

About methyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate

methyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate (PubChem CID 55175428) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate
PubChem CID55175428
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Namemethyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCCC(CNC(C)C)C1
InChIInChI=1S/C12H24N2O4S/c1-10(2)13-7-11-5-4-6-14(8-11)19(16,17)9-12(15)18-3/h10-11,13H,4-9H2,1-3H3
InChIKeyHOYWHUGZBHETKG-UHFFFAOYSA-N
XLogP0.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate?
The IUPAC name of methyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate (CID 55175428) is methyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate is COC(=O)CS(=O)(=O)N1CCCC(CNC(C)C)C1.
What is the InChIKey of methyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate?
The InChIKey is HOYWHUGZBHETKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-10(2)13-7-11-5-4-6-14(8-11)19(16,17)9-12(15)18-3/h10-11,13H,4-9H2,1-3H3.
What are the key properties of methyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate?
methyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate has a molecular weight of 292.40 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylacetate is sourced from PubChem (CID 55175428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).