5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid

C12H20N2O3 — CID 62300646

IUPAC5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCCN(CC(C)C#N)CC1CCC(C(=O)O)O1
InChIInChI=1S/C12H20N2O3/c1-3-14(7-9(2)6-13)8-10-4-5-11(17-10)12(15)16/h9-11H,3-5,7-8H2,1-2H3,(H,15,16)
InChIKeyIJHCHMGJTFTPRJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.10
Rot. Bonds6

About 5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid

5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 62300646) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID62300646
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCCN(CC(C)C#N)CC1CCC(C(=O)O)O1
InChIInChI=1S/C12H20N2O3/c1-3-14(7-9(2)6-13)8-10-4-5-11(17-10)12(15)16/h9-11H,3-5,7-8H2,1-2H3,(H,15,16)
InChIKeyIJHCHMGJTFTPRJ-UHFFFAOYSA-N
XLogP1.10
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carbohydrazide
CID 63583878
(2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid
CID 165455043
5-[[ethyl(2-hydroxyethyl)amino]methyl]oxolane-2-carboxylic acid
CID 62300641
5-[[ethyl(2-methoxyethyl)amino]methyl]oxolane-2-carboxylic acid
CID 62298724
5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid
CID 63223023
5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid
CID 62298545
3-[ethyl(piperidin-4-ylmethyl)amino]-2-methylpropanenitrile
CID 79717053
5-(propan-2-ylsulfinylmethyl)oxolane-2-carboxylic acid
CID 62301023
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid
CID 62299250
2-[2-cyanopropyl(ethyl)amino]-N,N-dimethylacetamide
CID 61450794
2-[2-cyanopropyl(ethyl)amino]-N,N-diethylacetamide
CID 60585362

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid (CID 62300646) is 5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid is CCN(CC(C)C#N)CC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is IJHCHMGJTFTPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-14(7-9(2)6-13)8-10-4-5-11(17-10)12(15)16/h9-11H,3-5,7-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid?
5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62300646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).