3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid

C14H24N2O5 — CID 122009899

IUPAC3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
SMILESCCOC1CC(NC(=O)N(C)CCC(=O)O)C12CCCO2
InChIInChI=1S/C14H24N2O5/c1-3-20-11-9-10(14(11)6-4-8-21-14)15-13(19)16(2)7-5-12(17)18/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQMAQVOCXLDISJZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.83
Rot. Bonds6

About 3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid

3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid (PubChem CID 122009899) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
PubChem CID122009899
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
SMILESCCOC1CC(NC(=O)N(C)CCC(=O)O)C12CCCO2
InChIInChI=1S/C14H24N2O5/c1-3-20-11-9-10(14(11)6-4-8-21-14)15-13(19)16(2)7-5-12(17)18/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQMAQVOCXLDISJZ-UHFFFAOYSA-N
XLogP0.83
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
CID 122004397
1-benzyl-3-[(1R,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
CID 125137737
1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
CID 125137735
N-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-4-methoxybenzamide
CID 98878466
(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine
CID 97184743
(3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009903
5-chloro-N-(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)-2-hydroxybenzamide
CID 154737124
1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea
CID 125137683
3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoylamino]propanoic acid
CID 122005372
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478
3-[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)carbamoylamino]propanoic acid
CID 122010375
2-[[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 82763992

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid (CID 122009899) is 3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid is CCOC1CC(NC(=O)N(C)CCC(=O)O)C12CCCO2.
What is the InChIKey of 3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid?
The InChIKey is QMAQVOCXLDISJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-3-20-11-9-10(14(11)6-4-8-21-14)15-13(19)16(2)7-5-12(17)18/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid?
3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid has a molecular weight of 300.36 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122009899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).