(2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid

C14H23F3N4O4 — CID 90666881

About (2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid

(2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 90666881) has the molecular formula C14H23F3N4O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is (2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 90666881
• Molecular Formula: C14H23F3N4O4
• Molecular Weight: 368.36 g/mol
• Exact Mass: 368.17
• IUPAC Name: (2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCN(C(=O)N1C[C@H](N)[C@H](C(=O)O)[C@@H]1CNC(=O)C(F)(F)F)C(C)C
• InChI: InChI=1S/C14H23F3N4O4/c1-4-20(7(2)3)13(25)21-6-8(18)10(11(22)23)9(21)5-19-12(24)14(15,16)17/h7-10H,4-6,18H2,1-3H3,(H,19,24)(H,22,23)/t8-,9-,10-/m0/s1
• InChIKey: GMJVHVPBWHAYQO-GUBZILKMSA-N
• XLogP: 0.23
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.36
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid (CID 90666881) is (2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid is CCN(C(=O)N1C[C@H](N)[C@H](C(=O)O)[C@@H]1CNC(=O)C(F)(F)F)C(C)C.

What is the InChIKey of (2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is GMJVHVPBWHAYQO-GUBZILKMSA-N. The full InChI is InChI=1S/C14H23F3N4O4/c1-4-20(7(2)3)13(25)21-6-8(18)10(11(22)23)9(21)5-19-12(24)14(15,16)17/h7-10H,4-6,18H2,1-3H3,(H,19,24)(H,22,23)/t8-,9-,10-/m0/s1.

What are the key properties of (2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid?

(2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 368.36 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 90666881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).