2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid

C12H19N3O3 — CID 66134514

IUPAC2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid
SMILESCCn1cncc1C(NCC1CCCO1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-2-15-8-13-7-10(15)11(12(16)17)14-6-9-4-3-5-18-9/h7-9,11,14H,2-6H2,1H3,(H,16,17)
InChIKeyDUCGZDSUUZTULO-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.80
Rot. Bonds6

About 2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid

2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid (PubChem CID 66134514) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid
PubChem CID66134514
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid
SMILESCCn1cncc1C(NCC1CCCO1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-2-15-8-13-7-10(15)11(12(16)17)14-6-9-4-3-5-18-9/h7-9,11,14H,2-6H2,1H3,(H,16,17)
InChIKeyDUCGZDSUUZTULO-UHFFFAOYSA-N
XLogP0.80
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(oxolan-2-ylmethylamino)-2-(3-propan-2-ylimidazol-4-yl)acetic acid
CID 66163626
2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889959
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889961
2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 61347926
N-ethyl-1-(3-ethylimidazol-4-yl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 66133679
(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 30030430
2-(4-cyclopropylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 79984283
N-[(3-ethylimidazol-4-yl)methyl]-1-(oxan-2-yl)methanamine
CID 66135493
2-[3-(oxolan-2-ylmethyl)imidazol-4-yl]acetic acid
CID 83820777
2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 55038391
ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate
CID 54890518
methyl 2-(oxolan-2-ylmethylamino)-2-pyridin-3-ylacetate
CID 54890054

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid?
The IUPAC name of 2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid (CID 66134514) is 2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid?
The canonical SMILES for 2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid is CCn1cncc1C(NCC1CCCO1)C(=O)O.
What is the InChIKey of 2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid?
The InChIKey is DUCGZDSUUZTULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-15-8-13-7-10(15)11(12(16)17)14-6-9-4-3-5-18-9/h7-9,11,14H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid?
2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid has a molecular weight of 253.30 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid is sourced from PubChem (CID 66134514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).