3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid

C13H22N2O5 — CID 116635668

IUPAC3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)N1CCCCCC1CO
InChIInChI=1S/C13H22N2O5/c16-8-10-4-2-1-3-6-15(10)12(19)14-13(11(17)18)5-7-20-9-13/h10,16H,1-9H2,(H,14,19)(H,17,18)
InChIKeyBTSFNPVVPGCAEG-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.18
Rot. Bonds3

About 3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid

3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid (PubChem CID 116635668) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid
PubChem CID116635668
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)N1CCCCCC1CO
InChIInChI=1S/C13H22N2O5/c16-8-10-4-2-1-3-6-15(10)12(19)14-13(11(17)18)5-7-20-9-13/h10,16H,1-9H2,(H,14,19)(H,17,18)
InChIKeyBTSFNPVVPGCAEG-UHFFFAOYSA-N
XLogP0.18
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylazepane-1-carbonyl)amino]oxolane-3-carboxylic acid
CID 64891868
4-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]oxane-4-carboxylic acid
CID 115292816
3-[(2,3-dimethylpiperidine-1-carbonyl)amino]oxolane-3-carboxylic acid
CID 64891666
4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 115440404
3-[(3-carbamoylpyrrolidine-1-carbonyl)amino]oxolane-3-carboxylic acid
CID 114082343
3-[(2-cyclohexylacetyl)amino]oxolane-3-carboxylic acid
CID 64889178
3-[(3-methylmorpholine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 64891042
3-[[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]oxolane-3-carboxylic acid
CID 64889977
3-[(4-ethylazepane-1-carbonyl)amino]oxolane-3-carboxylic acid
CID 64892475
1-[(2-ethylpyrrolidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 61208422
3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]oxolane-3-carboxylic acid
CID 106836803
3-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]oxolane-3-carboxylic acid
CID 64893474

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid (CID 116635668) is 3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid is O=C(NC1(C(=O)O)CCOC1)N1CCCCCC1CO.
What is the InChIKey of 3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid?
The InChIKey is BTSFNPVVPGCAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c16-8-10-4-2-1-3-6-15(10)12(19)14-13(11(17)18)5-7-20-9-13/h10,16H,1-9H2,(H,14,19)(H,17,18).
What are the key properties of 3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid?
3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 116635668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).