5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid

C12H17NO4 — CID 103251539

IUPAC5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid
SMILESCC(NCC(O)C1CC1)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H17NO4/c1-7(13-6-9(14)8-2-3-8)10-4-5-11(17-10)12(15)16/h4-5,7-9,13-14H,2-3,6H2,1H3,(H,15,16)
InChIKeyJCKODFYJQJDHNW-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.40
Rot. Bonds6

About 5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid

5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid (PubChem CID 103251539) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid
PubChem CID103251539
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid
SMILESCC(NCC(O)C1CC1)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H17NO4/c1-7(13-6-9(14)8-2-3-8)10-4-5-11(17-10)12(15)16/h4-5,7-9,13-14H,2-3,6H2,1H3,(H,15,16)
InChIKeyJCKODFYJQJDHNW-UHFFFAOYSA-N
XLogP1.40
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid (CID 103251539) is 5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid is CC(NCC(O)C1CC1)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid?
The InChIKey is JCKODFYJQJDHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7(13-6-9(14)8-2-3-8)10-4-5-11(17-10)12(15)16/h4-5,7-9,13-14H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid?
5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 103251539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).