(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

C13H15NO5 — CID 78947553

IUPAC(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCC(=O)N[C@H](CC(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO5/c1-8(15)14-10(7-13(16)17)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6,10H,4-5,7H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyBBDNEXBAJBXSTC-SNVBAGLBSA-N
MW265.26 g/mol
LogP1.11
Rot. Bonds4

About (3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (PubChem CID 78947553) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
PubChem CID78947553
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCC(=O)N[C@H](CC(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO5/c1-8(15)14-10(7-13(16)17)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6,10H,4-5,7H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyBBDNEXBAJBXSTC-SNVBAGLBSA-N
XLogP1.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
CID 82045596
N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide
CID 99693766
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 63649887
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667855
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
4-acetamido-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]benzamide
CID 60538347

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The IUPAC name of (3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (CID 78947553) is (3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.
What is the SMILES notation for (3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The canonical SMILES for (3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is CC(=O)N[C@H](CC(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The InChIKey is BBDNEXBAJBXSTC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(15)14-10(7-13(16)17)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6,10H,4-5,7H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is sourced from PubChem (CID 78947553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).