2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid

C13H22N2O5S — CID 64603787

IUPAC2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CC(CC(=O)O)C2)CC1
InChIInChI=1S/C13H22N2O5S/c1-2-21(19,20)15-5-3-11(4-6-15)13(18)14-8-10(9-14)7-12(16)17/h10-11H,2-9H2,1H3,(H,16,17)
InChIKeyDIQDNRBQGBNNRV-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.02
Rot. Bonds5

About 2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid

2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid (PubChem CID 64603787) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid
PubChem CID64603787
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CC(CC(=O)O)C2)CC1
InChIInChI=1S/C13H22N2O5S/c1-2-21(19,20)15-5-3-11(4-6-15)13(18)14-8-10(9-14)7-12(16)17/h10-11H,2-9H2,1H3,(H,16,17)
InChIKeyDIQDNRBQGBNNRV-UHFFFAOYSA-N
XLogP-0.02
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid (CID 64603787) is 2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid is CCS(=O)(=O)N1CCC(C(=O)N2CC(CC(=O)O)C2)CC1.
What is the InChIKey of 2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid?
The InChIKey is DIQDNRBQGBNNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-2-21(19,20)15-5-3-11(4-6-15)13(18)14-8-10(9-14)7-12(16)17/h10-11H,2-9H2,1H3,(H,16,17).
What are the key properties of 2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid?
2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid has a molecular weight of 318.40 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-ethylsulfonylpiperidine-4-carbonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64603787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).