4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid

C13H21N3O4 — CID 66245749

IUPAC4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)N(C)CC(C)C#N)C1COCC1C(=O)O
InChIInChI=1S/C13H21N3O4/c1-4-16(11-8-20-7-10(11)12(17)18)13(19)15(3)6-9(2)5-14/h9-11H,4,6-8H2,1-3H3,(H,17,18)
InChIKeyGYMBEMQXFRAZSL-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.62
Rot. Bonds5

About 4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid

4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid (PubChem CID 66245749) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid
PubChem CID66245749
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)N(C)CC(C)C#N)C1COCC1C(=O)O
InChIInChI=1S/C13H21N3O4/c1-4-16(11-8-20-7-10(11)12(17)18)13(19)15(3)6-9(2)5-14/h9-11H,4,6-8H2,1-3H3,(H,17,18)
InChIKeyGYMBEMQXFRAZSL-UHFFFAOYSA-N
XLogP0.62
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl-[ethyl(2-methylbutyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 79482624
4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid
CID 66251544
4-[ethyl-[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66246552
4-[ethyl(methylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66245135
4-[[2-[acetyl(methyl)amino]acetyl]-ethylamino]oxolane-3-carboxylic acid
CID 66246837
4-[ethyl(2-methylpentanoyl)amino]oxolane-3-carboxylic acid
CID 66245844
4-[ethyl-[ethyl(2-methylprop-2-enyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66245341
4-[ethyl(2-methylpropoxycarbonyl)amino]oxolane-3-carboxylic acid
CID 66246438
4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid
CID 66247828
4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]oxolane-3-carboxylic acid
CID 66246519
4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid
CID 66247455
4-[methyl-[2-methylpropyl(propan-2-yl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66266524

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid (CID 66245749) is 4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid is CCN(C(=O)N(C)CC(C)C#N)C1COCC1C(=O)O.
What is the InChIKey of 4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is GYMBEMQXFRAZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-4-16(11-8-20-7-10(11)12(17)18)13(19)15(3)6-9(2)5-14/h9-11H,4,6-8H2,1-3H3,(H,17,18).
What are the key properties of 4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid?
4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66245749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).