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

C12H21NO3 — CID 94390582

IUPAC(2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCC1CCN(C[C@H]2CC[C@@H](C(=O)O)O2)CC1
InChIInChI=1S/C12H21NO3/c1-9-4-6-13(7-5-9)8-10-2-3-11(16-10)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyWIMPRYHQONKWBP-MNOVXSKESA-N
MW227.30 g/mol
LogP1.35
Rot. Bonds3

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

(2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid (PubChem CID 94390582) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid
PubChem CID94390582
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCC1CCN(C[C@H]2CC[C@@H](C(=O)O)O2)CC1
InChIInChI=1S/C12H21NO3/c1-9-4-6-13(7-5-9)8-10-2-3-11(16-10)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyWIMPRYHQONKWBP-MNOVXSKESA-N
XLogP1.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid (CID 94390582) is (2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid is CC1CCN(C[C@H]2CC[C@@H](C(=O)O)O2)CC1.
What is the InChIKey of (2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid?
The InChIKey is WIMPRYHQONKWBP-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21NO3/c1-9-4-6-13(7-5-9)8-10-2-3-11(16-10)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)/t10-,11+/m1/s1.
What are the key properties of (2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid?
(2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 94390582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).