3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid

C15H23NO3 — CID 138045770

IUPAC3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
SMILESCC(C)(C)CC1CCCN1Cc1ccoc1C(=O)O
InChIInChI=1S/C15H23NO3/c1-15(2,3)9-12-5-4-7-16(12)10-11-6-8-19-13(11)14(17)18/h6,8,12H,4-5,7,9-10H2,1-3H3,(H,17,18)
InChIKeyLNFLJFVTSZLOGA-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.38
Rot. Bonds4

About 3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid

3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 138045770) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
PubChem CID138045770
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
SMILESCC(C)(C)CC1CCCN1Cc1ccoc1C(=O)O
InChIInChI=1S/C15H23NO3/c1-15(2,3)9-12-5-4-7-16(12)10-11-6-8-19-13(11)14(17)18/h6,8,12H,4-5,7,9-10H2,1-3H3,(H,17,18)
InChIKeyLNFLJFVTSZLOGA-UHFFFAOYSA-N
XLogP3.38
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid (CID 138045770) is 3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid is CC(C)(C)CC1CCCN1Cc1ccoc1C(=O)O.
What is the InChIKey of 3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is LNFLJFVTSZLOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-15(2,3)9-12-5-4-7-16(12)10-11-6-8-19-13(11)14(17)18/h6,8,12H,4-5,7,9-10H2,1-3H3,(H,17,18).
What are the key properties of 3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid?
3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 138045770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).