(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid

C12H12ClNO5 — CID 78947545

IUPAC(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H12ClNO5/c1-6(15)14-9(4-11(16)17)7-2-8(13)12-10(3-7)18-5-19-12/h2-3,9H,4-5H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyQFUSLOVDBALYSL-VIFPVBQESA-N
MW285.68 g/mol
LogP1.72
Rot. Bonds4

About (3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid

(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 78947545) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
PubChem CID78947545
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H12ClNO5/c1-6(15)14-9(4-11(16)17)7-2-8(13)12-10(3-7)18-5-19-12/h2-3,9H,4-5H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyQFUSLOVDBALYSL-VIFPVBQESA-N
XLogP1.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
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
(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 63649887
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
CID 61050392
methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 43143689
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056354
(3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid
CID 106817778
2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid
CID 63702927

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid (CID 78947545) is (3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid is CC(=O)N[C@@H](CC(=O)O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is QFUSLOVDBALYSL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12ClNO5/c1-6(15)14-9(4-11(16)17)7-2-8(13)12-10(3-7)18-5-19-12/h2-3,9H,4-5H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid?
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 285.68 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 78947545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).