(2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid

C12H23NO3 — CID 165455043

IUPAC(2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCCN(CC(C)C)C[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H23NO3/c1-4-13(7-9(2)3)8-10-5-6-11(16-10)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyFAHYVEXZBFBQHQ-WDEREUQCSA-N
MW229.32 g/mol
LogP1.60
Rot. Bonds6

About (2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid

(2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 165455043) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID165455043
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCCN(CC(C)C)C[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H23NO3/c1-4-13(7-9(2)3)8-10-5-6-11(16-10)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyFAHYVEXZBFBQHQ-WDEREUQCSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carboxylic acid
CID 62300646
5-[[ethyl(2-hydroxyethyl)amino]methyl]oxolane-2-carboxylic acid
CID 62300641
5-[[butan-2-yl(ethyl)amino]methyl]oxolane-2-carboxylic acid
CID 62298545
5-[[ethyl(2-methoxyethyl)amino]methyl]oxolane-2-carboxylic acid
CID 62298724
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
N-[[5-[[ethyl(2-methylpropyl)amino]methyl]oxolan-2-yl]methyl]cyclopropanamine
CID 55074640
5-(propan-2-ylsulfinylmethyl)oxolane-2-carboxylic acid
CID 62301023
5-[[2-cyanopropyl(ethyl)amino]methyl]oxolane-2-carbohydrazide
CID 63583878
5-[[1-cyanopropan-2-yl(methyl)amino]methyl]oxolane-2-carboxylic acid
CID 63223023
5-[[(2-amino-2-oxoethyl)-butylamino]methyl]oxolane-2-carboxylic acid
CID 62299250
5-[2-(dimethylamino)ethyl-(2-methylpropyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688222
5-[[2-methoxyethyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid
CID 82951624

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid (CID 165455043) is (2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid is CCN(CC(C)C)C[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is FAHYVEXZBFBQHQ-WDEREUQCSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-13(7-9(2)3)8-10-5-6-11(16-10)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of (2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[ethyl(2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 165455043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).