1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid

C18H21NO3 — CID 122572699

IUPAC1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(CCCc2ccco2)C1
InChIInChI=1S/C18H21NO3/c20-17(21)18(15-6-2-1-3-7-15)10-12-19(14-18)11-4-8-16-9-5-13-22-16/h1-3,5-7,9,13H,4,8,10-12,14H2,(H,20,21)
InChIKeyNDJZZPCGVBANBX-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.94
Rot. Bonds6

About 1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid

1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid (PubChem CID 122572699) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid
PubChem CID122572699
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(CCCc2ccco2)C1
InChIInChI=1S/C18H21NO3/c20-17(21)18(15-6-2-1-3-7-15)10-12-19(14-18)11-4-8-16-9-5-13-22-16/h1-3,5-7,9,13H,4,8,10-12,14H2,(H,20,21)
InChIKeyNDJZZPCGVBANBX-UHFFFAOYSA-N
XLogP2.94
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid (CID 122572699) is 1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid is O=C(O)C1(c2ccccc2)CCN(CCCc2ccco2)C1.
What is the InChIKey of 1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is NDJZZPCGVBANBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-17(21)18(15-6-2-1-3-7-15)10-12-19(14-18)11-4-8-16-9-5-13-22-16/h1-3,5-7,9,13H,4,8,10-12,14H2,(H,20,21).
What are the key properties of 1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid?
1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)propyl]-3-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122572699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).