(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide

C17H15NO5 — CID 7762815

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide
SMILESC[C@H](Oc1ccccc1C=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO5/c1-11(23-14-5-3-2-4-12(14)9-19)17(20)18-13-6-7-15-16(8-13)22-10-21-15/h2-9,11H,10H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyCREFWVLNJUMBDQ-NSHDSACASA-N
MW313.31 g/mol
LogP2.63
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide (PubChem CID 7762815) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide
PubChem CID7762815
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide
SMILESC[C@H](Oc1ccccc1C=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO5/c1-11(23-14-5-3-2-4-12(14)9-19)17(20)18-13-6-7-15-16(8-13)22-10-21-15/h2-9,11H,10H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyCREFWVLNJUMBDQ-NSHDSACASA-N
XLogP2.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide
CID 30384284
(2S)-2-(2-formylphenoxy)-N-naphthalen-2-ylpropanamide
CID 7762913
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2862496
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]oxybenzamide
CID 17433977
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 7500220
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
CID 7477288
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
N-(1,3-benzodioxol-5-yl)-2-(3-ethylphenoxy)propanamide
CID 53266903
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669494
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide (CID 7762815) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide is C[C@H](Oc1ccccc1C=O)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide?
The InChIKey is CREFWVLNJUMBDQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H15NO5/c1-11(23-14-5-3-2-4-12(14)9-19)17(20)18-13-6-7-15-16(8-13)22-10-21-15/h2-9,11H,10H2,1H3,(H,18,20)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide has a molecular weight of 313.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(2-formylphenoxy)propanamide is sourced from PubChem (CID 7762815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).