2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid

C11H16N2O4S — CID 62691122

IUPAC2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(S(=O)(=O)c2cc[nH]c2)C1
InChIInChI=1S/C11H16N2O4S/c14-11(15)6-9-2-1-5-13(8-9)18(16,17)10-3-4-12-7-10/h3-4,7,9,12H,1-2,5-6,8H2,(H,14,15)
InChIKeyOVHDWONGQZNEQZ-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.89
Rot. Bonds4

About 2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid

2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid (PubChem CID 62691122) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid
PubChem CID62691122
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(S(=O)(=O)c2cc[nH]c2)C1
InChIInChI=1S/C11H16N2O4S/c14-11(15)6-9-2-1-5-13(8-9)18(16,17)10-3-4-12-7-10/h3-4,7,9,12H,1-2,5-6,8H2,(H,14,15)
InChIKeyOVHDWONGQZNEQZ-UHFFFAOYSA-N
XLogP0.89
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid (CID 62691122) is 2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(S(=O)(=O)c2cc[nH]c2)C1.
What is the InChIKey of 2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid?
The InChIKey is OVHDWONGQZNEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c14-11(15)6-9-2-1-5-13(8-9)18(16,17)10-3-4-12-7-10/h3-4,7,9,12H,1-2,5-6,8H2,(H,14,15).
What are the key properties of 2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid?
2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid has a molecular weight of 272.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 62691122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).