3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

C17H20FNO5 — CID 125154378

IUPAC3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@@H]1CCCO1)C(=O)[C@@H]1Cc2cccc(F)c2O1
InChIInChI=1S/C17H20FNO5/c18-13-5-1-3-11-9-14(24-16(11)13)17(22)19(7-6-15(20)21)10-12-4-2-8-23-12/h1,3,5,12,14H,2,4,6-10H2,(H,20,21)/t12-,14-/m0/s1
InChIKeyZMMJYQAJZNDWPJ-JSGCOSHPSA-N
MW337.35 g/mol
LogP1.61
Rot. Bonds6

About 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 125154378) has the molecular formula C17H20FNO5 and a molecular weight of 337.35 g/mol. Its IUPAC name is 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID125154378
Molecular FormulaC17H20FNO5
Molecular Weight337.35 g/mol
Exact Mass337.13
IUPAC Name3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@@H]1CCCO1)C(=O)[C@@H]1Cc2cccc(F)c2O1
InChIInChI=1S/C17H20FNO5/c18-13-5-1-3-11-9-14(24-16(11)13)17(22)19(7-6-15(20)21)10-12-4-2-8-23-12/h1,3,5,12,14H,2,4,6-10H2,(H,20,21)/t12-,14-/m0/s1
InChIKeyZMMJYQAJZNDWPJ-JSGCOSHPSA-N
XLogP1.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic 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-[[(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-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid
CID 124685352
3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703574
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703166
3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209810
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153586
3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209691
3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 167755803

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (CID 125154378) is 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is O=C(O)CCN(C[C@@H]1CCCO1)C(=O)[C@@H]1Cc2cccc(F)c2O1.
What is the InChIKey of 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is ZMMJYQAJZNDWPJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H20FNO5/c18-13-5-1-3-11-9-14(24-16(11)13)17(22)19(7-6-15(20)21)10-12-4-2-8-23-12/h1,3,5,12,14H,2,4,6-10H2,(H,20,21)/t12-,14-/m0/s1.
What are the key properties of 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 337.35 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 125154378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).