(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide

C11H12ClNO3 — CID 2435381

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
SMILESC[C@H](Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12ClNO3/c1-7(12)11(14)13-5-8-2-3-9-10(4-8)16-6-15-9/h2-4,7H,5-6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyGRPAJUMMFAXDTL-ZETCQYMHSA-N
MW241.67 g/mol
LogP1.66
Rot. Bonds3

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide (PubChem CID 2435381) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
PubChem CID2435381
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
SMILESC[C@H](Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12ClNO3/c1-7(12)11(14)13-5-8-2-3-9-10(4-8)16-6-15-9/h2-4,7H,5-6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyGRPAJUMMFAXDTL-ZETCQYMHSA-N
XLogP1.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
2-(azetidin-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 116677298
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide
CID 54382320
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
CID 7467349
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 1306650

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide (CID 2435381) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide is C[C@H](Cl)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide?
The InChIKey is GRPAJUMMFAXDTL-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-7(12)11(14)13-5-8-2-3-9-10(4-8)16-6-15-9/h2-4,7H,5-6H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide has a molecular weight of 241.67 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide is sourced from PubChem (CID 2435381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).