5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid

C16H17NO5 — CID 674054

IUPAC5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc2c(c1C(=O)NCc1cc(C(=O)O)co1)CCCC2
InChIInChI=1S/C16H17NO5/c1-9-14(12-4-2-3-5-13(12)22-9)15(18)17-7-11-6-10(8-21-11)16(19)20/h6,8H,2-5,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyYMDMQRMBZOXXQX-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.69
Rot. Bonds4

About 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid

5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 674054) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
PubChem CID674054
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc2c(c1C(=O)NCc1cc(C(=O)O)co1)CCCC2
InChIInChI=1S/C16H17NO5/c1-9-14(12-4-2-3-5-13(12)22-9)15(18)17-7-11-6-10(8-21-11)16(19)20/h6,8H,2-5,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyYMDMQRMBZOXXQX-UHFFFAOYSA-N
XLogP2.69
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid (CID 674054) is 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid is Cc1oc2c(c1C(=O)NCc1cc(C(=O)O)co1)CCCC2.
What is the InChIKey of 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is YMDMQRMBZOXXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-9-14(12-4-2-3-5-13(12)22-9)15(18)17-7-11-6-10(8-21-11)16(19)20/h6,8H,2-5,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid?
5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 674054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).