(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid

C12H12ClNO5 — CID 54990844

IUPAC(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
SMILESC[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H12ClNO5/c1-6(12(16)17)14-11(15)7-4-8(13)10-9(5-7)18-2-3-19-10/h4-6H,2-3H2,1H3,(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyANYDHTBECREDGI-ZCFIWIBFSA-N
MW285.68 g/mol
LogP1.31
Rot. Bonds3

About (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid

(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid (PubChem CID 54990844) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
PubChem CID54990844
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
SMILESC[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H12ClNO5/c1-6(12(16)17)14-11(15)7-4-8(13)10-9(5-7)18-2-3-19-10/h4-6H,2-3H2,1H3,(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyANYDHTBECREDGI-ZCFIWIBFSA-N
XLogP1.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 43238842
(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964879
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid
CID 61244380
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
5-chloro-N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 65036686
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate
CID 33245236
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid (CID 54990844) is (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid is C[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid?
The InChIKey is ANYDHTBECREDGI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H12ClNO5/c1-6(12(16)17)14-11(15)7-4-8(13)10-9(5-7)18-2-3-19-10/h4-6H,2-3H2,1H3,(H,14,15)(H,16,17)/t6-/m1/s1.
What are the key properties of (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid?
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid has a molecular weight of 285.68 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid is sourced from PubChem (CID 54990844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).