methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate

C13H17NO3 — CID 113292622

IUPACmethyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate
SMILESCCC(NC1COc2ccccc21)C(=O)OC
InChIInChI=1S/C13H17NO3/c1-3-10(13(15)16-2)14-11-8-17-12-7-5-4-6-9(11)12/h4-7,10-11,14H,3,8H2,1-2H3
InChIKeyUYBYEISPSXCGJR-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.66
Rot. Bonds4

About methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate

methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate (PubChem CID 113292622) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate
PubChem CID113292622
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate
SMILESCCC(NC1COc2ccccc21)C(=O)OC
InChIInChI=1S/C13H17NO3/c1-3-10(13(15)16-2)14-11-8-17-12-7-5-4-6-9(11)12/h4-7,10-11,14H,3,8H2,1-2H3
InChIKeyUYBYEISPSXCGJR-UHFFFAOYSA-N
XLogP1.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate
CID 104523978
methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate
CID 104524938
2,3-dihydro-1-benzofuran-3-ylurea
CID 62065035
3-(2,3-dihydro-1-benzofuran-3-yl)-1-ethyl-1-methylurea
CID 115604588
2-(2,3-dihydro-1-benzofuran-3-ylamino)-N-phenylpropanamide
CID 62064676
2-(2,3-dihydro-1-benzofuran-3-ylamino)-N-prop-2-ynylpropanamide
CID 62067048
methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate
CID 103492669
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanamide
CID 79012503
methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762836
dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate
CID 155471731

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate?
The IUPAC name of methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate (CID 113292622) is methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate?
The canonical SMILES for methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate is CCC(NC1COc2ccccc21)C(=O)OC.
What is the InChIKey of methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate?
The InChIKey is UYBYEISPSXCGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-10(13(15)16-2)14-11-8-17-12-7-5-4-6-9(11)12/h4-7,10-11,14H,3,8H2,1-2H3.
What are the key properties of methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate?
methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate has a molecular weight of 235.28 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate is sourced from PubChem (CID 113292622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).