(3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

C16H18FNO3 — CID 120978808

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)Cc2cccc(F)c2)C[C@@H]1C1CC1
InChIInChI=1S/C16H18FNO3/c17-12-3-1-2-10(6-12)7-15(19)18-8-13(11-4-5-11)14(9-18)16(20)21/h1-3,6,11,13-14H,4-5,7-9H2,(H,20,21)/t13-,14+/m1/s1
InChIKeySHGDFTSYWDATGZ-KGLIPLIRSA-N
MW291.32 g/mol
LogP1.94
Rot. Bonds4

About (3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978808) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120978808
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)Cc2cccc(F)c2)C[C@@H]1C1CC1
InChIInChI=1S/C16H18FNO3/c17-12-3-1-2-10(6-12)7-15(19)18-8-13(11-4-5-11)14(9-18)16(20)21/h1-3,6,11,13-14H,4-5,7-9H2,(H,20,21)/t13-,14+/m1/s1
InChIKeySHGDFTSYWDATGZ-KGLIPLIRSA-N
XLogP1.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid (CID 120978808) is (3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)Cc2cccc(F)c2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SHGDFTSYWDATGZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-12-3-1-2-10(6-12)7-15(19)18-8-13(11-4-5-11)14(9-18)16(20)21/h1-3,6,11,13-14H,4-5,7-9H2,(H,20,21)/t13-,14+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).