(3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid

C18H18FNO4 — CID 16668445

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CCc2ccco2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO4/c19-13-5-3-12(4-6-13)15-10-20(11-16(15)18(22)23)17(21)8-7-14-2-1-9-24-14/h1-6,9,15-16H,7-8,10-11H2,(H,22,23)/t15-,16+/m1/s1
InChIKeyWDPKDBBAHBECOT-CVEARBPZSA-N
MW331.34 g/mol
LogP2.68
Rot. Bonds5

About (3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 16668445) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID16668445
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)CCc2ccco2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO4/c19-13-5-3-12(4-6-13)15-10-20(11-16(15)18(22)23)17(21)8-7-14-2-1-9-24-14/h1-6,9,15-16H,7-8,10-11H2,(H,22,23)/t15-,16+/m1/s1
InChIKeyWDPKDBBAHBECOT-CVEARBPZSA-N
XLogP2.68
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 16668445) is (3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)CCc2ccco2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WDPKDBBAHBECOT-CVEARBPZSA-N. The full InChI is InChI=1S/C18H18FNO4/c19-13-5-3-12(4-6-13)15-10-20(11-16(15)18(22)23)17(21)8-7-14-2-1-9-24-14/h1-6,9,15-16H,7-8,10-11H2,(H,22,23)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 331.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16668445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).