4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid

C14H24N2O4 — CID 66236830

IUPAC4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid
SMILESCN(CC(=O)N1CCCCCC1)C1COCC1C(=O)O
InChIInChI=1S/C14H24N2O4/c1-15(12-10-20-9-11(12)14(18)19)8-13(17)16-6-4-2-3-5-7-16/h11-12H,2-10H2,1H3,(H,18,19)
InChIKeyMSDYQYIIYBBTMU-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.42
Rot. Bonds4

About 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid

4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid (PubChem CID 66236830) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid
PubChem CID66236830
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid
SMILESCN(CC(=O)N1CCCCCC1)C1COCC1C(=O)O
InChIInChI=1S/C14H24N2O4/c1-15(12-10-20-9-11(12)14(18)19)8-13(17)16-6-4-2-3-5-7-16/h11-12H,2-10H2,1H3,(H,18,19)
InChIKeyMSDYQYIIYBBTMU-UHFFFAOYSA-N
XLogP0.42
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(azetidin-1-yl)-2-oxoethyl]-ethylamino]oxolane-3-carboxylic acid
CID 66246691
4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid
CID 66267848
4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66235556
4-[(1-carbamoylpiperidine-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 66235535
4-[(1-hydroxycyclopentyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237204
1-[2-[cycloheptyl(methyl)amino]acetyl]piperidine-4-carboxylic acid
CID 62657437
2-[(2-aminocyclopentyl)-methylamino]-1-pyrrolidin-1-ylethanone
CID 61442365
4-[3-chloroprop-2-enyl(methyl)amino]oxolane-3-carboxylic acid
CID 77135519
4-[cyclooctanecarbonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66236752
4-[(3,3-dimethylpiperidine-1-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 66266137
4-[methyl-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]amino]oxolane-3-carboxylic acid
CID 66237003
2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]-1-piperidin-1-ylethanone
CID 58826563

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid (CID 66236830) is 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid is CN(CC(=O)N1CCCCCC1)C1COCC1C(=O)O.
What is the InChIKey of 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid?
The InChIKey is MSDYQYIIYBBTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-15(12-10-20-9-11(12)14(18)19)8-13(17)16-6-4-2-3-5-7-16/h11-12H,2-10H2,1H3,(H,18,19).
What are the key properties of 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid?
4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).