(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide

C12H12ClNO4 — CID 40558372

IUPAC(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@H](C)Cl)OCO2
InChIInChI=1S/C12H12ClNO4/c1-6(13)12(16)14-9-4-11-10(17-5-18-11)3-8(9)7(2)15/h3-4,6H,5H2,1-2H3,(H,14,16)/t6-/m0/s1
InChIKeyCJSBXSOARSEWRK-LURJTMIESA-N
MW269.68 g/mol
LogP2.18
Rot. Bonds3

About (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide

(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide (PubChem CID 40558372) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide.

Molecular Properties

Compound Name(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide
PubChem CID40558372
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@H](C)Cl)OCO2
InChIInChI=1S/C12H12ClNO4/c1-6(13)12(16)14-9-4-11-10(17-5-18-11)3-8(9)7(2)15/h3-4,6H,5H2,1-2H3,(H,14,16)/t6-/m0/s1
InChIKeyCJSBXSOARSEWRK-LURJTMIESA-N
XLogP2.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide
CID 837344
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
CID 146349803
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 18076874
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-tert-butylphenoxy)propanamide
CID 43024719
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 9115796
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-methylcyclopropane-1-carboxamide
CID 47099404
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 55364059
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
N-(6-acetyl-1,3-benzodioxol-5-yl)formamide
CID 12695157
N-(6-acetyl-1,3-benzodioxol-5-yl)-3,5-difluorobenzamide
CID 18076884
1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone
CID 168640654
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
CID 46797259

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide?
The IUPAC name of (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide (CID 40558372) is (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide.
What is the SMILES notation for (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide?
The canonical SMILES for (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide is CC(=O)c1cc2c(cc1NC(=O)[C@H](C)Cl)OCO2.
What is the InChIKey of (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide?
The InChIKey is CJSBXSOARSEWRK-LURJTMIESA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-6(13)12(16)14-9-4-11-10(17-5-18-11)3-8(9)7(2)15/h3-4,6H,5H2,1-2H3,(H,14,16)/t6-/m0/s1.
What are the key properties of (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide?
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide has a molecular weight of 269.68 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide is sourced from PubChem (CID 40558372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).