(2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid

C13H12FNO5 — CID 107832842

IUPAC(2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid
SMILESCc1c(C(=O)NC[C@H](O)C(=O)O)oc2c(F)cccc12
InChIInChI=1S/C13H12FNO5/c1-6-7-3-2-4-8(14)11(7)20-10(6)12(17)15-5-9(16)13(18)19/h2-4,9,16H,5H2,1H3,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyUPPAVHCSVCAKNL-VIFPVBQESA-N
MW281.24 g/mol
LogP1.06
Rot. Bonds4

About (2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid (PubChem CID 107832842) has the molecular formula C13H12FNO5 and a molecular weight of 281.24 g/mol. Its IUPAC name is (2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid
PubChem CID107832842
Molecular FormulaC13H12FNO5
Molecular Weight281.24 g/mol
Exact Mass281.07
IUPAC Name(2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid
SMILESCc1c(C(=O)NC[C@H](O)C(=O)O)oc2c(F)cccc12
InChIInChI=1S/C13H12FNO5/c1-6-7-3-2-4-8(14)11(7)20-10(6)12(17)15-5-9(16)13(18)19/h2-4,9,16H,5H2,1H3,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyUPPAVHCSVCAKNL-VIFPVBQESA-N
XLogP1.06
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzofuran-2-carboxamide
CID 43393388
N-(2-ethylbutyl)-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 115612802
7-fluoro-N-(4-hydroxy-2-methylbutyl)-3-methyl-1-benzofuran-2-carboxamide
CID 66106213
7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 17459181
N-(2-bromoprop-2-enyl)-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 47439011
7-fluoro-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 9442142
N-tert-butyl-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 9344598
7-fluoro-3-methyl-N-[(3-methyloxetan-3-yl)methyl]-1-benzofuran-2-carboxamide
CID 78956970
2-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-methylamino]acetic acid
CID 43241826
7-fluoro-N-[1-(hydroxymethyl)cyclobutyl]-3-methyl-1-benzofuran-2-carboxamide
CID 115877896
7-fluoro-N-(2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 46665379
2-[2-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-2-oxo-N-propan-2-ylacetamide
CID 8532125

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid (CID 107832842) is (2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid is Cc1c(C(=O)NC[C@H](O)C(=O)O)oc2c(F)cccc12.
What is the InChIKey of (2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid?
The InChIKey is UPPAVHCSVCAKNL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12FNO5/c1-6-7-3-2-4-8(14)11(7)20-10(6)12(17)15-5-9(16)13(18)19/h2-4,9,16H,5H2,1H3,(H,15,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid has a molecular weight of 281.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107832842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).