4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid

C14H23NO5 — CID 114450972

IUPAC4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid
SMILESO=C(COC1CCC(C(=O)O)CC1)NCC1CCCO1
InChIInChI=1S/C14H23NO5/c16-13(15-8-12-2-1-7-19-12)9-20-11-5-3-10(4-6-11)14(17)18/h10-12H,1-9H2,(H,15,16)(H,17,18)
InChIKeyXWZBSZYTMXWXDX-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.94
Rot. Bonds6

About 4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid

4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid (PubChem CID 114450972) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid
PubChem CID114450972
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid
SMILESO=C(COC1CCC(C(=O)O)CC1)NCC1CCCO1
InChIInChI=1S/C14H23NO5/c16-13(15-8-12-2-1-7-19-12)9-20-11-5-3-10(4-6-11)14(17)18/h10-12H,1-9H2,(H,15,16)(H,17,18)
InChIKeyXWZBSZYTMXWXDX-UHFFFAOYSA-N
XLogP0.94
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxolan-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 110696563
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 3509797
2-chloro-N-(oxolan-2-ylmethyl)acetamide;hydrochloride
CID 143235594
N-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylamino]acetamide
CID 7437120
oxalic acid;N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 175652932
6-oxo-6-(oxolan-2-ylmethylamino)hexanoic acid
CID 43529693
N-(oxolan-2-ylmethyl)-2-[2-oxo-2-(N-phenylanilino)ethoxy]acetamide
CID 3875158
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(cyclohexanecarbonylamino)acetate
CID 51609217
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(cyclohexanecarbonylamino)acetate
CID 51609216
3-(oxolan-2-ylmethylamino)cyclobutane-1-carboxylic acid
CID 117027700
2-cyclopentyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94814349

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid (CID 114450972) is 4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid is O=C(COC1CCC(C(=O)O)CC1)NCC1CCCO1.
What is the InChIKey of 4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid?
The InChIKey is XWZBSZYTMXWXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c16-13(15-8-12-2-1-7-19-12)9-20-11-5-3-10(4-6-11)14(17)18/h10-12H,1-9H2,(H,15,16)(H,17,18).
What are the key properties of 4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid?
4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114450972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).