5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid

C12H19NO3 — CID 104827778

IUPAC5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCC(NCc1cc(C(=O)O)co1)C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-8(12(2,3)4)13-6-10-5-9(7-16-10)11(14)15/h5,7-8,13H,6H2,1-4H3,(H,14,15)
InChIKeyDQHLWDKPNIZJRB-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.50
Rot. Bonds4

About 5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid

5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid (PubChem CID 104827778) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid
PubChem CID104827778
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCC(NCc1cc(C(=O)O)co1)C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-8(12(2,3)4)13-6-10-5-9(7-16-10)11(14)15/h5,7-8,13H,6H2,1-4H3,(H,14,15)
InChIKeyDQHLWDKPNIZJRB-UHFFFAOYSA-N
XLogP2.50
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid (CID 104827778) is 5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid is CC(NCc1cc(C(=O)O)co1)C(C)(C)C.
What is the InChIKey of 5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid?
The InChIKey is DQHLWDKPNIZJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(12(2,3)4)13-6-10-5-9(7-16-10)11(14)15/h5,7-8,13H,6H2,1-4H3,(H,14,15).
What are the key properties of 5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid?
5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104827778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).