3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid

C17H20FNO5 — CID 129353193

IUPAC3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)[C@@H]1Cc2cccc(F)c2O1)C1CCOCC1
InChIInChI=1S/C17H20FNO5/c18-13-3-1-2-11-10-14(24-16(11)13)17(22)19(7-4-15(20)21)12-5-8-23-9-6-12/h1-3,12,14H,4-10H2,(H,20,21)/t14-/m0/s1
InChIKeyHWWNGGPJYKURFD-AWEZNQCLSA-N
MW337.35 g/mol
LogP1.61
Rot. Bonds5

About 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid

3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 129353193) 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]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID129353193
Molecular FormulaC17H20FNO5
Molecular Weight337.35 g/mol
Exact Mass337.13
IUPAC Name3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)[C@@H]1Cc2cccc(F)c2O1)C1CCOCC1
InChIInChI=1S/C17H20FNO5/c18-13-3-1-2-11-10-14(24-16(11)13)17(22)19(7-4-15(20)21)12-5-8-23-9-6-12/h1-3,12,14H,4-10H2,(H,20,21)/t14-/m0/s1
InChIKeyHWWNGGPJYKURFD-AWEZNQCLSA-N
XLogP1.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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]-(oxan-4-yl)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-[[(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
2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid
CID 124685352
2-[2,3-dihydro-1-benzofuran-2-carbonyl(oxan-4-yl)amino]acetic acid
CID 154742647
3-[[2-(3-fluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212400
3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 124702926
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
3-[cyclopropyl(2,3-dihydro-1H-indene-2-carbonyl)amino]propanoic acid
CID 106892333
N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 63391507
3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid
CID 122146328
3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid
CID 154741948

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid (CID 129353193) is 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)[C@@H]1Cc2cccc(F)c2O1)C1CCOCC1.
What is the InChIKey of 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is HWWNGGPJYKURFD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FNO5/c18-13-3-1-2-11-10-14(24-16(11)13)17(22)19(7-4-15(20)21)12-5-8-23-9-6-12/h1-3,12,14H,4-10H2,(H,20,21)/t14-/m0/s1.
What are the key properties of 3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid?
3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 337.35 g/mol, XLogP of 1.61, 5 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]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 129353193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).