2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid

C12H17NO3S — CID 82838185

IUPAC2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid
SMILESCC1CCC(C(NCc2cccs2)C(=O)O)O1
InChIInChI=1S/C12H17NO3S/c1-8-4-5-10(16-8)11(12(14)15)13-7-9-3-2-6-17-9/h2-3,6,8,10-11,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyKCNYIUPVYPVEMC-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.86
Rot. Bonds5

About 2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid

2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid (PubChem CID 82838185) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid
PubChem CID82838185
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid
SMILESCC1CCC(C(NCc2cccs2)C(=O)O)O1
InChIInChI=1S/C12H17NO3S/c1-8-4-5-10(16-8)11(12(14)15)13-7-9-3-2-6-17-9/h2-3,6,8,10-11,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyKCNYIUPVYPVEMC-UHFFFAOYSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid?
The IUPAC name of 2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid (CID 82838185) is 2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid?
The canonical SMILES for 2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid is CC1CCC(C(NCc2cccs2)C(=O)O)O1.
What is the InChIKey of 2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid?
The InChIKey is KCNYIUPVYPVEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8-4-5-10(16-8)11(12(14)15)13-7-9-3-2-6-17-9/h2-3,6,8,10-11,13H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid?
2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid has a molecular weight of 255.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyloxolan-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid is sourced from PubChem (CID 82838185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).