(3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C16H18FNO5 — CID 70730693

IUPAC(3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)CCCC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C16H18FNO5/c17-11-6-4-10(5-7-11)12-8-18(9-13(12)16(22)23)14(19)2-1-3-15(20)21/h4-7,12-13H,1-3,8-9H2,(H,20,21)(H,22,23)/t12-,13+/m0/s1
InChIKeySSBYWNRNHGZZBH-QWHCGFSZSA-N
MW323.32 g/mol
LogP1.71
Rot. Bonds6

About (3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70730693) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is (3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70730693
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name(3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)CCCC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C16H18FNO5/c17-11-6-4-10(5-7-11)12-8-18(9-13(12)16(22)23)14(19)2-1-3-15(20)21/h4-7,12-13H,1-3,8-9H2,(H,20,21)(H,22,23)/t12-,13+/m0/s1
InChIKeySSBYWNRNHGZZBH-QWHCGFSZSA-N
XLogP1.71
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70730693) is (3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)CCCC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SSBYWNRNHGZZBH-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H18FNO5/c17-11-6-4-10(5-7-11)12-8-18(9-13(12)16(22)23)14(19)2-1-3-15(20)21/h4-7,12-13H,1-3,8-9H2,(H,20,21)(H,22,23)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-carboxybutanoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70730693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).