2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid

C12H22N2O6S — CID 106813748

IUPAC2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
SMILESCOC(=O)CCS(=O)(=O)N1CCCC(CNCC(=O)O)C1
InChIInChI=1S/C12H22N2O6S/c1-20-12(17)4-6-21(18,19)14-5-2-3-10(9-14)7-13-8-11(15)16/h10,13H,2-9H2,1H3,(H,15,16)
InChIKeySELRBOIYEWTNFI-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.73
Rot. Bonds8

About 2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid

2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid (PubChem CID 106813748) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
PubChem CID106813748
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
SMILESCOC(=O)CCS(=O)(=O)N1CCCC(CNCC(=O)O)C1
InChIInChI=1S/C12H22N2O6S/c1-20-12(17)4-6-21(18,19)14-5-2-3-10(9-14)7-13-8-11(15)16/h10,13H,2-9H2,1H3,(H,15,16)
InChIKeySELRBOIYEWTNFI-UHFFFAOYSA-N
XLogP-0.73
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid (CID 106813748) is 2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid is COC(=O)CCS(=O)(=O)N1CCCC(CNCC(=O)O)C1.
What is the InChIKey of 2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The InChIKey is SELRBOIYEWTNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-20-12(17)4-6-21(18,19)14-5-2-3-10(9-14)7-13-8-11(15)16/h10,13H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid has a molecular weight of 322.38 g/mol, XLogP of -0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).