2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid

C12H20N2O4S — CID 112626706

IUPAC2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)N1CCC(CO)C1
InChIInChI=1S/C12H20N2O4S/c15-7-9-1-2-13(6-9)12(18)14-3-4-19-8-10(14)5-11(16)17/h9-10,15H,1-8H2,(H,16,17)
InChIKeyGQNPAMRBIFIHAX-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.31
Rot. Bonds3

About 2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 112626706) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID112626706
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)N1CCC(CO)C1
InChIInChI=1S/C12H20N2O4S/c15-7-9-1-2-13(6-9)12(18)14-3-4-19-8-10(14)5-11(16)17/h9-10,15H,1-8H2,(H,16,17)
InChIKeyGQNPAMRBIFIHAX-UHFFFAOYSA-N
XLogP0.31
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479
2-[4-(4,4-dimethylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445183
2-[1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid
CID 112626827
2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 114538782
2-[4-(3-ethoxypiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445546
2-[1-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-yl]acetic acid
CID 61369998
2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444343
2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 66444984
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445369
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid (CID 112626706) is 2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)N1CCC(CO)C1.
What is the InChIKey of 2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is GQNPAMRBIFIHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c15-7-9-1-2-13(6-9)12(18)14-3-4-19-8-10(14)5-11(16)17/h9-10,15H,1-8H2,(H,16,17).
What are the key properties of 2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 288.37 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 112626706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).