3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid

C13H20N2O4 — CID 103263112

IUPAC3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(C)NC(=O)CCNCc1ccoc1C(=O)O
InChIInChI=1S/C13H20N2O4/c1-13(2,3)15-10(16)4-6-14-8-9-5-7-19-11(9)12(17)18/h5,7,14H,4,6,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyRPIJWGUJQFSVLJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.37
Rot. Bonds6

About 3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid

3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 103263112) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid
PubChem CID103263112
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(C)NC(=O)CCNCc1ccoc1C(=O)O
InChIInChI=1S/C13H20N2O4/c1-13(2,3)15-10(16)4-6-14-8-9-5-7-19-11(9)12(17)18/h5,7,14H,4,6,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyRPIJWGUJQFSVLJ-UHFFFAOYSA-N
XLogP1.37
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid (CID 103263112) is 3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid is CC(C)(C)NC(=O)CCNCc1ccoc1C(=O)O.
What is the InChIKey of 3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is RPIJWGUJQFSVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)15-10(16)4-6-14-8-9-5-7-19-11(9)12(17)18/h5,7,14H,4,6,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid?
3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103263112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).