2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid

C11H19NO4S — CID 104569851

IUPAC2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCC1CCCO
InChIInChI=1S/C11H19NO4S/c13-6-2-4-9-3-1-5-12(9)10(14)7-17-8-11(15)16/h9,13H,1-8H2,(H,15,16)
InChIKeyUEEDMHBLSMWBCI-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.57
Rot. Bonds7

About 2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569851) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569851
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCC1CCCO
InChIInChI=1S/C11H19NO4S/c13-6-2-4-9-3-1-5-12(9)10(14)7-17-8-11(15)16/h9,13H,1-8H2,(H,15,16)
InChIKeyUEEDMHBLSMWBCI-UHFFFAOYSA-N
XLogP0.57
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62933577
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 62469314
3-cyclopentyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62469307
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 62589501
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenylethanone
CID 62469494
2-(azetidin-3-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 64609791
2-(2-hydroxyphenyl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 80740881
1-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 167912648
3-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 62468958
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 62479215
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
CID 62717355
3-(tert-butylamino)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62478861

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 104569851) is 2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCCC1CCCO.
What is the InChIKey of 2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is UEEDMHBLSMWBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c13-6-2-4-9-3-1-5-12(9)10(14)7-17-8-11(15)16/h9,13H,1-8H2,(H,15,16).
What are the key properties of 2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 261.34 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).