2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid

C11H19NO2S — CID 65068053

IUPAC2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C1CCSCC1
InChIInChI=1S/C11H19NO2S/c13-11(14)8-10-2-1-5-12(10)9-3-6-15-7-4-9/h9-10H,1-8H2,(H,13,14)
InChIKeyYYYIUBOXMXUTDW-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.82
Rot. Bonds3

About 2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid

2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid (PubChem CID 65068053) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid
PubChem CID65068053
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C1CCSCC1
InChIInChI=1S/C11H19NO2S/c13-11(14)8-10-2-1-5-12(10)9-3-6-15-7-4-9/h9-10H,1-8H2,(H,13,14)
InChIKeyYYYIUBOXMXUTDW-UHFFFAOYSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(oxolan-3-yl)pyrrolidin-2-yl]acetic acid
CID 63563210
2-[1-(4,4-dimethylcyclohexyl)piperidin-2-yl]acetic acid
CID 65063549
2-(1-spiro[4.5]decan-8-ylpiperidin-2-yl)acetic acid
CID 114820697
[1-(thiepan-4-yl)pyrrolidin-2-yl]methanamine
CID 164646614
1-(thiepan-4-yl)pyrrolidine-2-carboxylic acid
CID 164646520
2-[1-(2-propyloxan-4-yl)pyrrolidin-2-yl]acetic acid
CID 65067814
2-[1-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]acetic acid
CID 65067859
1-(1-cyclohexylpyrrolidin-2-yl)propan-2-one
CID 79546496
2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid
CID 66422970
2-(1-cyclooctylpyrrolidin-2-yl)acetamide;methane
CID 173136750
2-[1-(thiolan-3-yl)piperidin-3-yl]acetic acid
CID 65060102
2-[4-(4-tert-butylcycloheptyl)thiomorpholin-3-yl]acetic acid
CID 66421781

Frequently Asked Questions

What is the IUPAC name of 2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid (CID 65068053) is 2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C1CCSCC1.
What is the InChIKey of 2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid?
The InChIKey is YYYIUBOXMXUTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c13-11(14)8-10-2-1-5-12(10)9-3-6-15-7-4-9/h9-10H,1-8H2,(H,13,14).
What are the key properties of 2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid?
2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid has a molecular weight of 229.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thian-4-yl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 65068053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).