4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride

C36H47BrClN3O15 — CID 157393374

IUPAC4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride
SMILESCCOC(=O)CCCBr.CCOC(=O)CCCON1C(=O)c2ccccc2C1=O.Cl.NOCCCC(=O)O.O=C(O)CCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO5.C12H11NO5.C6H11BrO2.C4H9NO3.ClH/c1-2-19-12(16)8-5-9-20-15-13(17)10-6-3-4-7-11(10)14(15)18;14-10(15)6-3-7-18-13-11(16)8-4-1-2-5-9(8)12(13)17;1-2-9-6(8)4-3-5-7;5-8-3-1-2-4(6)7;/h3-4,6-7H,2,5,8-9H2,1H3;1-2,4-5H,3,6-7H2,(H,14,15);2-5H2,1H3;1-3,5H2,(H,6,7);1H
InChIKeyRWUZIUXZVIMLSO-UHFFFAOYSA-N
MW877.13 g/mol
LogP4.52
Rot. Bonds19

About 4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride

4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride (PubChem CID 157393374) has the molecular formula C36H47BrClN3O15 and a molecular weight of 877.13 g/mol. Its IUPAC name is 4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride.

Molecular Properties

Compound Name4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride
PubChem CID157393374
Molecular FormulaC36H47BrClN3O15
Molecular Weight877.13 g/mol
Exact Mass875.19
IUPAC Name4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride
SMILESCCOC(=O)CCCBr.CCOC(=O)CCCON1C(=O)c2ccccc2C1=O.Cl.NOCCCC(=O)O.O=C(O)CCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO5.C12H11NO5.C6H11BrO2.C4H9NO3.ClH/c1-2-19-12(16)8-5-9-20-15-13(17)10-6-3-4-7-11(10)14(15)18;14-10(15)6-3-7-18-13-11(16)8-4-1-2-5-9(8)12(13)17;1-2-9-6(8)4-3-5-7;5-8-3-1-2-4(6)7;/h3-4,6-7H,2,5,8-9H2,1H3;1-2,4-5H,3,6-7H2,(H,14,15);2-5H2,1H3;1-3,5H2,(H,6,7);1H
InChIKeyRWUZIUXZVIMLSO-UHFFFAOYSA-N
XLogP4.52
TPSA255.67 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.13
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride?
The IUPAC name of 4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride (CID 157393374) is 4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride.
What is the SMILES notation for 4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride?
The canonical SMILES for 4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride is CCOC(=O)CCCBr.CCOC(=O)CCCON1C(=O)c2ccccc2C1=O.Cl.NOCCCC(=O)O.O=C(O)CCCON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride?
The InChIKey is RWUZIUXZVIMLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5.C12H11NO5.C6H11BrO2.C4H9NO3.ClH/c1-2-19-12(16)8-5-9-20-15-13(17)10-6-3-4-7-11(10)14(15)18;14-10(15)6-3-7-18-13-11(16)8-4-1-2-5-9(8)12(13)17;1-2-9-6(8)4-3-5-7;5-8-3-1-2-4(6)7;/h3-4,6-7H,2,5,8-9H2,1H3;1-2,4-5H,3,6-7H2,(H,14,15);2-5H2,1H3;1-3,5H2,(H,6,7);1H.
What are the key properties of 4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride?
4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride has a molecular weight of 877.13 g/mol, XLogP of 4.52, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxybutanoic acid;4-(1,3-dioxoisoindol-2-yl)oxybutanoic acid;ethyl 4-bromobutanoate;ethyl 4-(1,3-dioxoisoindol-2-yl)oxybutanoate;hydrochloride is sourced from PubChem (CID 157393374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).