5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid

C14H21NO3 — CID 893764

IUPAC5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid
SMILESCC(C)(C)c1oc(C(=O)O)cc1CN1CCCC1
InChIInChI=1S/C14H21NO3/c1-14(2,3)12-10(8-11(18-12)13(16)17)9-15-6-4-5-7-15/h8H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyZWBHXRUFALBLQB-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.87
Rot. Bonds3

About 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid

5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid (PubChem CID 893764) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid
PubChem CID893764
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid
SMILESCC(C)(C)c1oc(C(=O)O)cc1CN1CCCC1
InChIInChI=1S/C14H21NO3/c1-14(2,3)12-10(8-11(18-12)13(16)17)9-15-6-4-5-7-15/h8H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyZWBHXRUFALBLQB-UHFFFAOYSA-N
XLogP2.87
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid (CID 893764) is 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid is CC(C)(C)c1oc(C(=O)O)cc1CN1CCCC1.
What is the InChIKey of 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid?
The InChIKey is ZWBHXRUFALBLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)12-10(8-11(18-12)13(16)17)9-15-6-4-5-7-15/h8H,4-7,9H2,1-3H3,(H,16,17).
What are the key properties of 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid?
5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 893764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).