1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid

C13H22N2O5S — CID 166292070

IUPAC1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CN(S(=O)(=O)N2CCC(COC)C2)C1
InChIInChI=1S/C13H22N2O5S/c1-3-5-13(12(16)17)9-15(10-13)21(18,19)14-6-4-11(7-14)8-20-2/h3,11H,1,4-10H2,2H3,(H,16,17)
InChIKeyNQNHECWSLUVULU-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.16
Rot. Bonds7

About 1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid

1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid (PubChem CID 166292070) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid
PubChem CID166292070
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CN(S(=O)(=O)N2CCC(COC)C2)C1
InChIInChI=1S/C13H22N2O5S/c1-3-5-13(12(16)17)9-15(10-13)21(18,19)14-6-4-11(7-14)8-20-2/h3,11H,1,4-10H2,2H3,(H,16,17)
InChIKeyNQNHECWSLUVULU-UHFFFAOYSA-N
XLogP0.16
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 64568646
(3R)-3-(methoxymethyl)pyrrolidine-1-sulfonamide
CID 96567876
1-(3-carboxy-2-methylphenyl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid
CID 136560834
2-[3-(methoxymethyl)pyrrolidin-1-yl]acetic acid
CID 64599596
2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethanamine
CID 64569912
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 64571052
5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 64571266
1-hydroxy-3-(methoxymethyl)pyrrolidine
CID 174152507
3-[3-(methoxymethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 106586181
2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 103962554
4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 64569842
2-[2-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylamino]ethyl]benzoic acid
CID 167819952

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid?
The IUPAC name of 1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid (CID 166292070) is 1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid is C=CCC1(C(=O)O)CN(S(=O)(=O)N2CCC(COC)C2)C1.
What is the InChIKey of 1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid?
The InChIKey is NQNHECWSLUVULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-3-5-13(12(16)17)9-15(10-13)21(18,19)14-6-4-11(7-14)8-20-2/h3,11H,1,4-10H2,2H3,(H,16,17).
What are the key properties of 1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid?
1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid is sourced from PubChem (CID 166292070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).