3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid

C12H20N2O5 — CID 114184674

IUPAC3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESC=CCCOCCNC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H20N2O5/c1-2-3-6-18-8-5-13-11(17)14-12(10(15)16)4-7-19-9-12/h2H,1,3-9H2,(H,15,16)(H2,13,14,17)
InChIKeyNQNZQIDTKSKXLN-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.12
Rot. Bonds8

About 3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid

3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 114184674) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID114184674
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESC=CCCOCCNC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H20N2O5/c1-2-3-6-18-8-5-13-11(17)14-12(10(15)16)4-7-19-9-12/h2H,1,3-9H2,(H,15,16)(H2,13,14,17)
InChIKeyNQNZQIDTKSKXLN-UHFFFAOYSA-N
XLogP0.12
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-(methylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893261
3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893471
3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 64894112
4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
CID 82943940
3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892666
4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid
CID 104763802
1-(2-but-3-enoxyethyl)-3-methylurea
CID 103852773
1-amino-N-(2-but-3-enoxyethyl)cyclopropane-1-carboxamide
CID 103950980
3-(3-imidazol-1-ylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 64889268
3-(cyclopropylmethylamino)oxolane-3-carboxylic acid
CID 63333220
2-[[2-(2-but-3-enoxyethylcarbamoylamino)acetyl]amino]acetic acid
CID 106404893
(E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 114184077

Frequently Asked Questions

What is the IUPAC name of 3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid (CID 114184674) is 3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid is C=CCCOCCNC(=O)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is NQNZQIDTKSKXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-2-3-6-18-8-5-13-11(17)14-12(10(15)16)4-7-19-9-12/h2H,1,3-9H2,(H,15,16)(H2,13,14,17).
What are the key properties of 3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid?
3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 114184674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).