(2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid

C13H23NO3 — CID 178198064

IUPAC(2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCC1CC(C)CN(C[C@H]2CC[C@@H](C(=O)O)O2)C1
InChIInChI=1S/C13H23NO3/c1-9-5-10(2)7-14(6-9)8-11-3-4-12(17-11)13(15)16/h9-12H,3-8H2,1-2H3,(H,15,16)/t9?,10?,11-,12+/m1/s1
InChIKeyHFZPYRBJQAQZMY-HCWSGVFWSA-N
MW241.33 g/mol
LogP1.60
Rot. Bonds3

About (2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid

(2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid (PubChem CID 178198064) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid
PubChem CID178198064
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCC1CC(C)CN(C[C@H]2CC[C@@H](C(=O)O)O2)C1
InChIInChI=1S/C13H23NO3/c1-9-5-10(2)7-14(6-9)8-11-3-4-12(17-11)13(15)16/h9-12H,3-8H2,1-2H3,(H,15,16)/t9?,10?,11-,12+/m1/s1
InChIKeyHFZPYRBJQAQZMY-HCWSGVFWSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-methylpyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 62301014
(2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 94390582
5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid
CID 62300127
5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
CID 62300814
(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
CID 178190652
5-[[4-(dimethylamino)piperidin-1-yl]methyl]oxolane-2-carboxylic acid
CID 62299960
5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 79180651
(2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
CID 165455041
5-[(2-ethylmorpholin-4-yl)methyl]oxolane-2-carboxylic acid
CID 62299244
5-(3,5-dimethylpiperidine-1-carbonyl)oxolane-2-carboxylic acid
CID 102687444
5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]oxolane-2-carboxylic acid
CID 81204835
5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 62299952

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid (CID 178198064) is (2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid is CC1CC(C)CN(C[C@H]2CC[C@@H](C(=O)O)O2)C1.
What is the InChIKey of (2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid?
The InChIKey is HFZPYRBJQAQZMY-HCWSGVFWSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9-5-10(2)7-14(6-9)8-11-3-4-12(17-11)13(15)16/h9-12H,3-8H2,1-2H3,(H,15,16)/t9?,10?,11-,12+/m1/s1.
What are the key properties of (2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid?
(2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 178198064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).