2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid

C9H16N2O4S — CID 64618622

IUPAC2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C9H16N2O4S/c12-9(13)5-8-6-11(7-8)16(14,15)10-3-1-2-4-10/h8H,1-7H2,(H,12,13)
InChIKeyCIQNCGXTYHWGQI-UHFFFAOYSA-N
MW248.30 g/mol
LogP-0.27
Rot. Bonds4

About 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid

2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid (PubChem CID 64618622) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid
PubChem CID64618622
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C9H16N2O4S/c12-9(13)5-8-6-11(7-8)16(14,15)10-3-1-2-4-10/h8H,1-7H2,(H,12,13)
InChIKeyCIQNCGXTYHWGQI-UHFFFAOYSA-N
XLogP-0.27
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid?
The IUPAC name of 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid (CID 64618622) is 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid.
What is the SMILES notation for 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid?
The canonical SMILES for 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid is O=C(O)CC1CN(S(=O)(=O)N2CCCC2)C1.
What is the InChIKey of 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid?
The InChIKey is CIQNCGXTYHWGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c12-9(13)5-8-6-11(7-8)16(14,15)10-3-1-2-4-10/h8H,1-7H2,(H,12,13).
What are the key properties of 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid?
2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid has a molecular weight of 248.30 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)acetic acid is sourced from PubChem (CID 64618622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).