(3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H12BrF3N2O4 — CID 120950258

IUPAC(3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2cc(Br)ccc2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12BrF3N2O4/c14-7-1-2-10(20)18(3-7)6-11(21)19-4-8(12(22)23)9(5-19)13(15,16)17/h1-3,8-9H,4-6H2,(H,22,23)/t8-,9-/m1/s1
InChIKeyNXBXAPCTYZUZST-RKDXNWHRSA-N
MW397.15 g/mol
LogP1.33
Rot. Bonds3

About (3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950258) has the molecular formula C13H12BrF3N2O4 and a molecular weight of 397.15 g/mol. Its IUPAC name is (3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950258
Molecular FormulaC13H12BrF3N2O4
Molecular Weight397.15 g/mol
Exact Mass395.99
IUPAC Name(3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2cc(Br)ccc2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12BrF3N2O4/c14-7-1-2-10(20)18(3-7)6-11(21)19-4-8(12(22)23)9(5-19)13(15,16)17/h1-3,8-9H,4-6H2,(H,22,23)/t8-,9-/m1/s1
InChIKeyNXBXAPCTYZUZST-RKDXNWHRSA-N
XLogP1.33
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.15
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950258) is (3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cn2cc(Br)ccc2=O)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NXBXAPCTYZUZST-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H12BrF3N2O4/c14-7-1-2-10(20)18(3-7)6-11(21)19-4-8(12(22)23)9(5-19)13(15,16)17/h1-3,8-9H,4-6H2,(H,22,23)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 397.15 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).