2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid

C12H17NO3S — CID 61347926

IUPAC2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid
SMILESCc1ccsc1C(NCC1CCCO1)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-8-4-6-17-11(8)10(12(14)15)13-7-9-3-2-5-16-9/h4,6,9-10,13H,2-3,5,7H2,1H3,(H,14,15)
InChIKeyCJILDTNFUIWZGZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.95
Rot. Bonds5

About 2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid

2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid (PubChem CID 61347926) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid
PubChem CID61347926
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid
SMILESCc1ccsc1C(NCC1CCCO1)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-8-4-6-17-11(8)10(12(14)15)13-7-9-3-2-5-16-9/h4,6,9-10,13H,2-3,5,7H2,1H3,(H,14,15)
InChIKeyCJILDTNFUIWZGZ-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889959
2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 55038391
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889961
2-(4-cyclopropylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 79984283
2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 66134514
2-(oxolan-2-ylmethylamino)-2-(3-propan-2-ylimidazol-4-yl)acetic acid
CID 66163626
ethyl 2-(5-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetate
CID 61345194
2-(oxolan-2-ylmethylamino)-1-phenylpropan-1-one
CID 82100049
(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 30030430
(1R)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylethanamine
CID 81408382
methyl 2-(oxolan-2-ylmethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 60994062
2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 114453653

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid?
The IUPAC name of 2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid (CID 61347926) is 2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid?
The canonical SMILES for 2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid is Cc1ccsc1C(NCC1CCCO1)C(=O)O.
What is the InChIKey of 2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid?
The InChIKey is CJILDTNFUIWZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8-4-6-17-11(8)10(12(14)15)13-7-9-3-2-5-16-9/h4,6,9-10,13H,2-3,5,7H2,1H3,(H,14,15).
What are the key properties of 2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid?
2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid has a molecular weight of 255.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid is sourced from PubChem (CID 61347926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).