2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid

C15H19FN2O4 — CID 124685352

IUPAC2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)[C@@H]1Cc2cccc(F)c2O1
InChIInChI=1S/C15H19FN2O4/c1-17(2)6-7-18(9-13(19)20)15(21)12-8-10-4-3-5-11(16)14(10)22-12/h3-5,12H,6-9H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyUPOOBIGBDTUQHA-LBPRGKRZSA-N
MW310.32 g/mol
LogP0.60
Rot. Bonds6

About 2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid

2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid (PubChem CID 124685352) has the molecular formula C15H19FN2O4 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid
PubChem CID124685352
Molecular FormulaC15H19FN2O4
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)[C@@H]1Cc2cccc(F)c2O1
InChIInChI=1S/C15H19FN2O4/c1-17(2)6-7-18(9-13(19)20)15(21)12-8-10-4-3-5-11(16)14(10)22-12/h3-5,12H,6-9H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyUPOOBIGBDTUQHA-LBPRGKRZSA-N
XLogP0.60
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

3-[[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154380
3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154378
3-[[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154377
3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 129353193
2-[[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 124685331
tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 135394558
2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 91831210
2-[2,3-dihydro-1-benzofuran-2-carbonyl(prop-2-enyl)amino]acetic acid
CID 79256895
N-(2-aminoethyl)-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 61350079
2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 124677193
2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid
CID 124696109
N-[2-(dimethylamino)ethyl]-5-fluoro-N-(pyridin-4-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 75372983

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid (CID 124685352) is 2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)[C@@H]1Cc2cccc(F)c2O1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid?
The InChIKey is UPOOBIGBDTUQHA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19FN2O4/c1-17(2)6-7-18(9-13(19)20)15(21)12-8-10-4-3-5-11(16)14(10)22-12/h3-5,12H,6-9H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid?
2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid has a molecular weight of 310.32 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 124685352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).