2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid

C13H14ClNO5 — CID 43803331

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid
SMILESO=C(O)C(c1cc(Cl)c2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C13H14ClNO5/c14-9-5-8(6-10-12(9)20-7-19-10)11(13(16)17)15-1-3-18-4-2-15/h5-6,11H,1-4,7H2,(H,16,17)
InChIKeyUUQDOFGQOADHSC-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.53
Rot. Bonds3

About 2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid

2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid (PubChem CID 43803331) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid
PubChem CID43803331
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid
SMILESO=C(O)C(c1cc(Cl)c2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C13H14ClNO5/c14-9-5-8(6-10-12(9)20-7-19-10)11(13(16)17)15-1-3-18-4-2-15/h5-6,11H,1-4,7H2,(H,16,17)
InChIKeyUUQDOFGQOADHSC-UHFFFAOYSA-N
XLogP1.53
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528915
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid
CID 64527595
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate
CID 51110254
2-(4-amino-3,5-dimethylphenyl)-2-morpholin-4-ylacetic acid
CID 18957404
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid
CID 63688696
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid (CID 43803331) is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid is O=C(O)C(c1cc(Cl)c2c(c1)OCO2)N1CCOCC1.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid?
The InChIKey is UUQDOFGQOADHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c14-9-5-8(6-10-12(9)20-7-19-10)11(13(16)17)15-1-3-18-4-2-15/h5-6,11H,1-4,7H2,(H,16,17).
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid?
2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid has a molecular weight of 299.71 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid is sourced from PubChem (CID 43803331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).