methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate

C13H17NO4 — CID 43377888

IUPACmethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
SMILESCOC(=O)CCCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO4/c1-16-13(15)3-2-6-14-10-4-5-11-12(9-10)18-8-7-17-11/h4-5,9,14H,2-3,6-8H2,1H3
InChIKeyDRFBRKCHSYYDTF-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.82
Rot. Bonds5

About methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate

methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate (PubChem CID 43377888) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
PubChem CID43377888
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
SMILESCOC(=O)CCCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO4/c1-16-13(15)3-2-6-14-10-4-5-11-12(9-10)18-8-7-17-11/h4-5,9,14H,2-3,6-8H2,1H3
InChIKeyDRFBRKCHSYYDTF-UHFFFAOYSA-N
XLogP1.82
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
N-hexyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876640
N-decyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63487624
N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 114209373
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
CID 60870308
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
CID 109034407
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[3-(dimethylamino)propyl]propanamide
CID 109017002
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate
CID 43538500
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
CID 62324572
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
methyl 4-[4-(dimethylamino)anilino]butanoate
CID 43617051
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate?
The IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate (CID 43377888) is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate?
The canonical SMILES for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate is COC(=O)CCCNc1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate?
The InChIKey is DRFBRKCHSYYDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-13(15)3-2-6-14-10-4-5-11-12(9-10)18-8-7-17-11/h4-5,9,14H,2-3,6-8H2,1H3.
What are the key properties of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate?
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate has a molecular weight of 251.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate is sourced from PubChem (CID 43377888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).