3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid

C12H18N4O4 — CID 64892261

IUPAC3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCn1ccnc1CCNC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H18N4O4/c1-16-6-5-13-9(16)2-4-14-11(19)15-12(10(17)18)3-7-20-8-12/h5-6H,2-4,7-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyXCALCAWTAAHIDS-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.49
Rot. Bonds5

About 3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid

3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 64892261) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID64892261
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCn1ccnc1CCNC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H18N4O4/c1-16-6-5-13-9(16)2-4-14-11(19)15-12(10(17)18)3-7-20-8-12/h5-6H,2-4,7-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyXCALCAWTAAHIDS-UHFFFAOYSA-N
XLogP-0.49
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid
CID 115293095
1-[2-(1-methylimidazol-2-yl)ethylamino]cyclopropane-1-carboxylic acid
CID 114528769
4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]oxane-4-carboxamide
CID 113280694
1-[2-(1-methylimidazol-2-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 114528794
3-(3-imidazol-1-ylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 64889268
3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 106303831
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
1-amino-N-[2-(1-methylimidazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 81171638
4-[2-(1-methylimidazol-2-yl)ethyl]oxan-4-ol
CID 114529027
3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 62232290
3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892666
3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
CID 64893712

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid (CID 64892261) is 3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid is Cn1ccnc1CCNC(=O)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is XCALCAWTAAHIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-16-6-5-13-9(16)2-4-14-11(19)15-12(10(17)18)3-7-20-8-12/h5-6H,2-4,7-8H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64892261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).