(3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H16F4N2O3 — CID 120953717

IUPAC(3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)NCc1ccc(F)cc1
InChIInChI=1S/C15H16F4N2O3/c16-10-3-1-9(2-4-10)5-20-13(22)8-21-6-11(14(23)24)12(7-21)15(17,18)19/h1-4,11-12H,5-8H2,(H,20,22)(H,23,24)/t11-,12-/m1/s1
InChIKeyJANNRHKCCBJPGT-VXGBXAGGSA-N
MW348.30 g/mol
LogP1.64
Rot. Bonds5

About (3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953717) has the molecular formula C15H16F4N2O3 and a molecular weight of 348.30 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953717
Molecular FormulaC15H16F4N2O3
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name(3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)NCc1ccc(F)cc1
InChIInChI=1S/C15H16F4N2O3/c16-10-3-1-9(2-4-10)5-20-13(22)8-21-6-11(14(23)24)12(7-21)15(17,18)19/h1-4,11-12H,5-8H2,(H,20,22)(H,23,24)/t11-,12-/m1/s1
InChIKeyJANNRHKCCBJPGT-VXGBXAGGSA-N
XLogP1.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953717) is (3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)NCc1ccc(F)cc1.
What is the InChIKey of (3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JANNRHKCCBJPGT-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H16F4N2O3/c16-10-3-1-9(2-4-10)5-20-13(22)8-21-6-11(14(23)24)12(7-21)15(17,18)19/h1-4,11-12H,5-8H2,(H,20,22)(H,23,24)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 348.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).