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

C12H20N2O3S — CID 66444343

IUPAC2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCC1CCCN1C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C12H20N2O3S/c1-9-3-2-4-13(9)12(17)14-5-6-18-8-10(14)7-11(15)16/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyBSBRJDGCXIDJGX-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.48
Rot. Bonds2

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

2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66444343) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID66444343
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCC1CCCN1C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C12H20N2O3S/c1-9-3-2-4-13(9)12(17)14-5-6-18-8-10(14)7-11(15)16/h9-10H,2-8H2,1H3,(H,15,16)
InChIKeyBSBRJDGCXIDJGX-UHFFFAOYSA-N
XLogP1.48
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 66443980
2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 66444984
2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 114538782
2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
2-[4-(4,4-dimethylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445183
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479
2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444382
2-[4-(3-ethoxypiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445546
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
2-[1-(2,4-dimethylpiperidine-1-carbonyl)pyrrolidin-2-yl]acetic acid
CID 62332214
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid (CID 66444343) is 2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid is CC1CCCN1C(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is BSBRJDGCXIDJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9-3-2-4-13(9)12(17)14-5-6-18-8-10(14)7-11(15)16/h9-10H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 272.37 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).