(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid

C12H22N2O3 — CID 178190652

IUPAC(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCCN1CCN(C[C@H]2CC[C@@H](C(=O)O)O2)CC1
InChIInChI=1S/C12H22N2O3/c1-2-13-5-7-14(8-6-13)9-10-3-4-11(17-10)12(15)16/h10-11H,2-9H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyPZTHBQJPAUDJIH-MNOVXSKESA-N
MW242.32 g/mol
LogP0.26
Rot. Bonds4

About (2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid

(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid (PubChem CID 178190652) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
PubChem CID178190652
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCCN1CCN(C[C@H]2CC[C@@H](C(=O)O)O2)CC1
InChIInChI=1S/C12H22N2O3/c1-2-13-5-7-14(8-6-13)9-10-3-4-11(17-10)12(15)16/h10-11H,2-9H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyPZTHBQJPAUDJIH-MNOVXSKESA-N
XLogP0.26
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid (CID 178190652) is (2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid is CCN1CCN(C[C@H]2CC[C@@H](C(=O)O)O2)CC1.
What is the InChIKey of (2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid?
The InChIKey is PZTHBQJPAUDJIH-MNOVXSKESA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-13-5-7-14(8-6-13)9-10-3-4-11(17-10)12(15)16/h10-11H,2-9H2,1H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of (2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid?
(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 178190652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).