2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid

C16H19NO4 — CID 64509512

IUPAC2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
SMILESCC1(C)Cc2cccc(C(C(=O)O)N(C=O)C3CC3)c2O1
InChIInChI=1S/C16H19NO4/c1-16(2)8-10-4-3-5-12(14(10)21-16)13(15(19)20)17(9-18)11-6-7-11/h3-5,9,11,13H,6-8H2,1-2H3,(H,19,20)
InChIKeyKZSYCAGQBGSIAT-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.15
Rot. Bonds5

About 2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid

2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid (PubChem CID 64509512) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
PubChem CID64509512
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
SMILESCC1(C)Cc2cccc(C(C(=O)O)N(C=O)C3CC3)c2O1
InChIInChI=1S/C16H19NO4/c1-16(2)8-10-4-3-5-12(14(10)21-16)13(15(19)20)17(9-18)11-6-7-11/h3-5,9,11,13H,6-8H2,1-2H3,(H,19,20)
InChIKeyKZSYCAGQBGSIAT-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid?
The IUPAC name of 2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid (CID 64509512) is 2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid.
What is the SMILES notation for 2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid?
The canonical SMILES for 2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid is CC1(C)Cc2cccc(C(C(=O)O)N(C=O)C3CC3)c2O1.
What is the InChIKey of 2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid?
The InChIKey is KZSYCAGQBGSIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2)8-10-4-3-5-12(14(10)21-16)13(15(19)20)17(9-18)11-6-7-11/h3-5,9,11,13H,6-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid?
2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid has a molecular weight of 289.33 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid is sourced from PubChem (CID 64509512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).