(3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid

C18H22FNO3 — CID 72888254

IUPAC(3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCc2ccc(F)cc2)C[C@H]1C1CC1
InChIInChI=1S/C18H22FNO3/c19-14-8-4-12(5-9-14)2-1-3-17(21)20-10-15(13-6-7-13)16(11-20)18(22)23/h4-5,8-9,13,15-16H,1-3,6-7,10-11H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyWCSFSUXVXJSIQN-JKSUJKDBSA-N
MW319.38 g/mol
LogP2.72
Rot. Bonds6

About (3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 72888254) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID72888254
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name(3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCc2ccc(F)cc2)C[C@H]1C1CC1
InChIInChI=1S/C18H22FNO3/c19-14-8-4-12(5-9-14)2-1-3-17(21)20-10-15(13-6-7-13)16(11-20)18(22)23/h4-5,8-9,13,15-16H,1-3,6-7,10-11H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyWCSFSUXVXJSIQN-JKSUJKDBSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid (CID 72888254) is (3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCCc2ccc(F)cc2)C[C@H]1C1CC1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WCSFSUXVXJSIQN-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22FNO3/c19-14-8-4-12(5-9-14)2-1-3-17(21)20-10-15(13-6-7-13)16(11-20)18(22)23/h4-5,8-9,13,15-16H,1-3,6-7,10-11H2,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72888254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).