4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid

C12H20N2O4 — CID 114265053

IUPAC4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
SMILESC=CCCN(C)C(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-4-5-6-14(3)11(17)13-9-7-18-8-12(9,2)10(15)16/h4,9H,1,5-8H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyCAJKDACTATVIHV-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.69
Rot. Bonds5

About 4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid

4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 114265053) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
PubChem CID114265053
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
SMILESC=CCCN(C)C(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-4-5-6-14(3)11(17)13-9-7-18-8-12(9,2)10(15)16/h4,9H,1,5-8H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyCAJKDACTATVIHV-UHFFFAOYSA-N
XLogP0.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[acetyl(methyl)amino]acetyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66248319
4-acetamido-3-methyloxolane-3-carboxylic acid
CID 66256805
4-[[butyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66248574
4-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66250151
3-methyl-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66250152
4-(butanoylamino)-3-methyloxolane-3-carboxylic acid
CID 66255086
4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66250358
4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid
CID 66248592
3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid
CID 114187962
4-(2-aminoethylcarbamoylamino)-3-methyloxolane-3-carboxylic acid
CID 66248978
4-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66249785
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 107482045

Frequently Asked Questions

What is the IUPAC name of 4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid (CID 114265053) is 4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid is C=CCCN(C)C(=O)NC1COCC1(C)C(=O)O.
What is the InChIKey of 4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is CAJKDACTATVIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-5-6-14(3)11(17)13-9-7-18-8-12(9,2)10(15)16/h4,9H,1,5-8H2,2-3H3,(H,13,17)(H,15,16).
What are the key properties of 4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid?
4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 114265053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).