3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid

C13H14ClNO4 — CID 62676584

IUPAC3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C13H14ClNO4/c1-7(13(17)18)6-15-12(16)11-5-8-4-9(14)2-3-10(8)19-11/h2-4,7,11H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyQELDCLNLCWHFJL-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.48
Rot. Bonds4

About 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid

3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 62676584) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID62676584
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C13H14ClNO4/c1-7(13(17)18)6-15-12(16)11-5-8-4-9(14)2-3-10(8)19-11/h2-4,7,11H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyQELDCLNLCWHFJL-UHFFFAOYSA-N
XLogP1.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 120831314
(2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid
CID 124691328
N-(3-amino-2-hydroxy-3-oxopropyl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 106164157
(2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid
CID 129365541
5-chloro-N-(3-propan-2-yloxypropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47123343
(2R)-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9403274
5-chloro-N-(cyclohexylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 24679615
N-(2-amino-2-ethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119643716
(2R)-5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006574
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43500568
(2R)-5-chloro-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26705156

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid (CID 62676584) is 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid is CC(CNC(=O)C1Cc2cc(Cl)ccc2O1)C(=O)O.
What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is QELDCLNLCWHFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-7(13(17)18)6-15-12(16)11-5-8-4-9(14)2-3-10(8)19-11/h2-4,7,11H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid?
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 283.71 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62676584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).