5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid

C11H19NO3S — CID 62298718

IUPAC5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid
SMILESCN(CC1CCC(C(=O)O)O1)C1CCSC1
InChIInChI=1S/C11H19NO3S/c1-12(8-4-5-16-7-8)6-9-2-3-10(15-9)11(13)14/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyFQEMRKFOBNKOHZ-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.06
Rot. Bonds4

About 5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid

5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 62298718) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID62298718
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid
SMILESCN(CC1CCC(C(=O)O)O1)C1CCSC1
InChIInChI=1S/C11H19NO3S/c1-12(8-4-5-16-7-8)6-9-2-3-10(15-9)11(13)14/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyFQEMRKFOBNKOHZ-UHFFFAOYSA-N
XLogP1.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[methyl(piperidin-4-yl)amino]methyl]oxolane-2-carboxylic acid
CID 55053708
5-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]oxolane-2-carboxylic acid
CID 62546964
5-[2-methoxyethyl(thiolan-3-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102688134
5-[[4-(dimethylamino)piperidin-1-yl]methyl]oxolane-2-carboxylic acid
CID 62299960
5-[[(2-amino-2-oxoethyl)-methylamino]methyl]oxolane-2-carboxylic acid
CID 62298720
3,3-dimethyl-1-[methyl(thiolan-3-yl)amino]butan-2-one
CID 62051187
3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid
CID 82776779
2-[methyl(thiolan-3-yl)amino]-1-phenylethanone
CID 62050593
1-[methyl(thiolan-3-yl)amino]pentan-2-one
CID 62043336
5-(sulfanylmethyl)oxolane-2-carboxylic acid
CID 62298704
3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
CID 103428743
5-[[ethyl(2-hydroxyethyl)amino]methyl]oxolane-2-carboxylic acid
CID 62300641

Frequently Asked Questions

What is the IUPAC name of 5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid (CID 62298718) is 5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid is CN(CC1CCC(C(=O)O)O1)C1CCSC1.
What is the InChIKey of 5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is FQEMRKFOBNKOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-12(8-4-5-16-7-8)6-9-2-3-10(15-9)11(13)14/h8-10H,2-7H2,1H3,(H,13,14).
What are the key properties of 5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid?
5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl(thiolan-3-yl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62298718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).