methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate

C13H17NO4 — CID 43723549

IUPACmethyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
SMILESCOC(=O)[C@H](C)NCc1cccc2c1OCCO2
InChIInChI=1S/C13H17NO4/c1-9(13(15)16-2)14-8-10-4-3-5-11-12(10)18-7-6-17-11/h3-5,9,14H,6-8H2,1-2H3/t9-/m0/s1
InChIKeyZJOOGORSUYDSCF-VIFPVBQESA-N
MW251.28 g/mol
LogP1.11
Rot. Bonds4

About methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate

methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate (PubChem CID 43723549) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
PubChem CID43723549
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
SMILESCOC(=O)[C@H](C)NCc1cccc2c1OCCO2
InChIInChI=1S/C13H17NO4/c1-9(13(15)16-2)14-8-10-4-3-5-11-12(10)18-7-6-17-11/h3-5,9,14H,6-8H2,1-2H3/t9-/m0/s1
InChIKeyZJOOGORSUYDSCF-VIFPVBQESA-N
XLogP1.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate
CID 43583941
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
CID 115677046
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanamide
CID 115595938
(2S)-2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propane-1,2-diamine
CID 104867725
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethylpentan-2-amine
CID 63843116
2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 114176310
3-(1,3-benzodioxol-4-ylmethylamino)butanamide
CID 115676498
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide
CID 124556782
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
(1R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81348346

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate?
The IUPAC name of methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate (CID 43723549) is methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate is COC(=O)[C@H](C)NCc1cccc2c1OCCO2.
What is the InChIKey of methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate?
The InChIKey is ZJOOGORSUYDSCF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(13(15)16-2)14-8-10-4-3-5-11-12(10)18-7-6-17-11/h3-5,9,14H,6-8H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate?
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate has a molecular weight of 251.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate is sourced from PubChem (CID 43723549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).