(3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H12F3N3O5 — CID 120951641

IUPAC(3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2ccc(=O)[nH]c2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H12F3N3O5/c13-12(14,15)7-4-18(3-6(7)10(21)22)9(20)5-17-2-1-8(19)16-11(17)23/h1-2,6-7H,3-5H2,(H,21,22)(H,16,19,23)/t6-,7-/m1/s1
InChIKeyQYTWOYNPXLPQDB-RNFRBKRXSA-N
MW335.24 g/mol
LogP-0.74
Rot. Bonds3

About (3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951641) has the molecular formula C12H12F3N3O5 and a molecular weight of 335.24 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951641
Molecular FormulaC12H12F3N3O5
Molecular Weight335.24 g/mol
Exact Mass335.07
IUPAC Name(3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cn2ccc(=O)[nH]c2=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H12F3N3O5/c13-12(14,15)7-4-18(3-6(7)10(21)22)9(20)5-17-2-1-8(19)16-11(17)23/h1-2,6-7H,3-5H2,(H,21,22)(H,16,19,23)/t6-,7-/m1/s1
InChIKeyQYTWOYNPXLPQDB-RNFRBKRXSA-N
XLogP-0.74
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951641) is (3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cn2ccc(=O)[nH]c2=O)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QYTWOYNPXLPQDB-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H12F3N3O5/c13-12(14,15)7-4-18(3-6(7)10(21)22)9(20)5-17-2-1-8(19)16-11(17)23/h1-2,6-7H,3-5H2,(H,21,22)(H,16,19,23)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 335.24 g/mol, XLogP of -0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).