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

C10H17NO6S — CID 54951358

IUPAC2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid
SMILESCOC(=O)CCS(=O)(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C10H17NO6S/c1-17-10(14)4-6-18(15,16)11-5-2-3-8(11)7-9(12)13/h8H,2-7H2,1H3,(H,12,13)
InChIKeyIHJJSMHBVYVGRH-UHFFFAOYSA-N
MW279.31 g/mol
LogP-0.18
Rot. Bonds6

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

2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid (PubChem CID 54951358) has the molecular formula C10H17NO6S and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid
PubChem CID54951358
Molecular FormulaC10H17NO6S
Molecular Weight279.31 g/mol
Exact Mass279.08
IUPAC Name2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid
SMILESCOC(=O)CCS(=O)(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C10H17NO6S/c1-17-10(14)4-6-18(15,16)11-5-2-3-8(11)7-9(12)13/h8H,2-7H2,1H3,(H,12,13)
InChIKeyIHJJSMHBVYVGRH-UHFFFAOYSA-N
XLogP-0.18
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid (CID 54951358) is 2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid is COC(=O)CCS(=O)(=O)N1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid?
The InChIKey is IHJJSMHBVYVGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6S/c1-17-10(14)4-6-18(15,16)11-5-2-3-8(11)7-9(12)13/h8H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid?
2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid has a molecular weight of 279.31 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxy-3-oxopropyl)sulfonylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 54951358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).