5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid

C13H23NO3 — CID 62300127

IUPAC5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CN2CCCCCCC2)O1
InChIInChI=1S/C13H23NO3/c15-13(16)12-7-6-11(17-12)10-14-8-4-2-1-3-5-9-14/h11-12H,1-10H2,(H,15,16)
InChIKeyBZRWXJFKGFTTBD-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.88
Rot. Bonds3

About 5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid

5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid (PubChem CID 62300127) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid
PubChem CID62300127
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CN2CCCCCCC2)O1
InChIInChI=1S/C13H23NO3/c15-13(16)12-7-6-11(17-12)10-14-8-4-2-1-3-5-9-14/h11-12H,1-10H2,(H,15,16)
InChIKeyBZRWXJFKGFTTBD-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
CID 178190652
(2S,5R)-5-[(4-methylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 94390582
5-[(4-ethylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
CID 62300814
5-[[4-(dimethylamino)piperidin-1-yl]methyl]oxolane-2-carboxylic acid
CID 62299960
(2R,5S)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]oxolane-2-carboxylic acid
CID 165455041
5-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]oxolane-2-carboxylic acid
CID 107227845
5-[(3-methylpyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 62301014
(2S,5R)-5-[(3,5-dimethylpiperidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 178198064
5-[(1,1-dioxothiazinan-2-yl)methyl]oxolane-2-carboxylic acid
CID 116814491
5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]oxolane-2-carboxylic acid
CID 81204835
5-[(2-ethylmorpholin-4-yl)methyl]oxolane-2-carboxylic acid
CID 62299244
5-[(3-phenylpyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 62298901

Frequently Asked Questions

What is the IUPAC name of 5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid?
The IUPAC name of 5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid (CID 62300127) is 5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid?
The canonical SMILES for 5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid is O=C(O)C1CCC(CN2CCCCCCC2)O1.
What is the InChIKey of 5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid?
The InChIKey is BZRWXJFKGFTTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c15-13(16)12-7-6-11(17-12)10-14-8-4-2-1-3-5-9-14/h11-12H,1-10H2,(H,15,16).
What are the key properties of 5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid?
5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azocan-1-ylmethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 62300127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).