(2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate

C13H23NO4 — CID 134267853

IUPAC(2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(CN)C(=O)OC1CCOC1=O
InChIInChI=1S/C13H23NO4/c1-12(2,3)7-13(4,8-14)11(16)18-9-5-6-17-10(9)15/h9H,5-8,14H2,1-4H3
InChIKeyAMCBPRGRFHKUPT-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.25
Rot. Bonds4

About (2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate

(2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate (PubChem CID 134267853) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate
PubChem CID134267853
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(CN)C(=O)OC1CCOC1=O
InChIInChI=1S/C13H23NO4/c1-12(2,3)7-13(4,8-14)11(16)18-9-5-6-17-10(9)15/h9H,5-8,14H2,1-4H3
InChIKeyAMCBPRGRFHKUPT-UHFFFAOYSA-N
XLogP1.25
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxooxolan-3-yl) 2-ethyl-2,4,4-trimethylpentanoate
CID 146917504
(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
CID 20686246
2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid
CID 59893054
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate
CID 20776580
(2-oxooxolan-3-yl) 2,3-dimethyl-2-propylpentanoate
CID 163604327
1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate
CID 91544709
3-(2-tert-butyl-1-hydroxy-2,4,4-trimethylpentoxy)oxolan-2-one
CID 91491028
1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158325224
(2-oxooxolan-3-yl) 3,3,3-trifluoro-2-methylpropanoate
CID 58225852
3-(3,3-dimethylpent-1-en-2-yloxy)oxolan-2-one
CID 138466131
[(3R)-2-oxooxolan-3-yl] 2-ethoxy-2,2-diphenylacetate
CID 7683863
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847

Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate?
The IUPAC name of (2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate (CID 134267853) is (2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(CN)C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate?
The InChIKey is AMCBPRGRFHKUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)7-13(4,8-14)11(16)18-9-5-6-17-10(9)15/h9H,5-8,14H2,1-4H3.
What are the key properties of (2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate?
(2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate has a molecular weight of 257.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate is sourced from PubChem (CID 134267853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).