methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate

C13H14BrNO4 — CID 103492669

IUPACmethyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate
SMILESCOC(=O)C(Br)CNC(=O)C1COc2ccccc21
InChIInChI=1S/C13H14BrNO4/c1-18-13(17)10(14)6-15-12(16)9-7-19-11-5-3-2-4-8(9)11/h2-5,9-10H,6-7H2,1H3,(H,15,16)
InChIKeyPNCRJOKIBGHYPW-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.22
Rot. Bonds4

About methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate

methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate (PubChem CID 103492669) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate
PubChem CID103492669
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Namemethyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate
SMILESCOC(=O)C(Br)CNC(=O)C1COc2ccccc21
InChIInChI=1S/C13H14BrNO4/c1-18-13(17)10(14)6-15-12(16)9-7-19-11-5-3-2-4-8(9)11/h2-5,9-10H,6-7H2,1H3,(H,15,16)
InChIKeyPNCRJOKIBGHYPW-UHFFFAOYSA-N
XLogP1.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 107156608
N-(4-hydroxy-2-methylbutyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 66107336
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
(3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 95625892
(3R)-N-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 96518342
N-(2-amino-2-hydroxyiminoethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020893
N-(4-amino-1-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 106152017
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
N-[(3-amino-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 103110112
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 103840148
N-(3-amino-2-methylpropyl)-3,4-dihydro-2H-chromene-4-carboxamide;hydrochloride
CID 119996124
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate (CID 103492669) is methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate is COC(=O)C(Br)CNC(=O)C1COc2ccccc21.
What is the InChIKey of methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate?
The InChIKey is PNCRJOKIBGHYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-18-13(17)10(14)6-15-12(16)9-7-19-11-5-3-2-4-8(9)11/h2-5,9-10H,6-7H2,1H3,(H,15,16).
What are the key properties of methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate?
methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate has a molecular weight of 328.16 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate is sourced from PubChem (CID 103492669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).