5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid

C16H21NO4 — CID 64507920

IUPAC5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid
SMILESCC1(C)Cc2cccc(CC(CCC(=O)O)NC=O)c2O1
InChIInChI=1S/C16H21NO4/c1-16(2)9-12-5-3-4-11(15(12)21-16)8-13(17-10-18)6-7-14(19)20/h3-5,10,13H,6-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDLPQJOCSIJPJOZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.92
Rot. Bonds7

About 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid

5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid (PubChem CID 64507920) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid.

Molecular Properties

Compound Name5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid
PubChem CID64507920
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid
SMILESCC1(C)Cc2cccc(CC(CCC(=O)O)NC=O)c2O1
InChIInChI=1S/C16H21NO4/c1-16(2)9-12-5-3-4-11(15(12)21-16)8-13(17-10-18)6-7-14(19)20/h3-5,10,13H,6-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDLPQJOCSIJPJOZ-UHFFFAOYSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid
CID 64507705
2-acetamido-3-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 64509475
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)propan-2-amine
CID 64508577
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate
CID 54471045
2-(aminomethyl)-3-(2,2-dimethyl-3H-1-benzofuran-7-yl)propan-1-ol
CID 64508349
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid
CID 65061234
5-(2-fluoro-5-methylphenyl)-4-formamidopentanoic acid
CID 114055272
ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate
CID 64580653
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731540
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]cyclopropan-1-ol
CID 117311226
4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenol
CID 115641600

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid?
The IUPAC name of 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid (CID 64507920) is 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid.
What is the SMILES notation for 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid?
The canonical SMILES for 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid is CC1(C)Cc2cccc(CC(CCC(=O)O)NC=O)c2O1.
What is the InChIKey of 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid?
The InChIKey is DLPQJOCSIJPJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)9-12-5-3-4-11(15(12)21-16)8-13(17-10-18)6-7-14(19)20/h3-5,10,13H,6-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid?
5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-formamidopentanoic acid is sourced from PubChem (CID 64507920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).