ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate

C14H19NO4 — CID 6358638

IUPACethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
SMILESCCOC(=O)CCNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C14H19NO4/c1-2-17-14(16)7-8-15-9-11-10-18-12-5-3-4-6-13(12)19-11/h3-6,11,15H,2,7-10H2,1H3/t11-/m0/s1
InChIKeyHNXGXYPCJMVNQV-NSHDSACASA-N
MW265.31 g/mol
LogP1.37
Rot. Bonds6

About ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate

ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate (PubChem CID 6358638) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
PubChem CID6358638
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
SMILESCCOC(=O)CCNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C14H19NO4/c1-2-17-14(16)7-8-15-9-11-10-18-12-5-3-4-6-13(12)19-11/h3-6,11,15H,2,7-10H2,1H3/t11-/m0/s1
InChIKeyHNXGXYPCJMVNQV-NSHDSACASA-N
XLogP1.37
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoate
CID 644376
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide
CID 45154761
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propylamino)acetamide
CID 60687691
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(propan-2-ylamino)propanamide
CID 61248970
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 55357618
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate?
The IUPAC name of ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate (CID 6358638) is ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate?
The canonical SMILES for ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate is CCOC(=O)CCNC[C@H]1COc2ccccc2O1.
What is the InChIKey of ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate?
The InChIKey is HNXGXYPCJMVNQV-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-17-14(16)7-8-15-9-11-10-18-12-5-3-4-6-13(12)19-11/h3-6,11,15H,2,7-10H2,1H3/t11-/m0/s1.
What are the key properties of ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate?
ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate has a molecular weight of 265.31 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate is sourced from PubChem (CID 6358638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).