(3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H17F3N2O4 — CID 122011821

About (3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122011821) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is (3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122011821
• Molecular Formula: C16H17F3N2O4
• Molecular Weight: 358.32 g/mol
• Exact Mass: 358.11
• IUPAC Name: (3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1CN(C(=O)NC2Cc3cccc(O)c3C2)C[C@H]1C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O4/c17-16(18,19)12-7-21(6-11(12)14(23)24)15(25)20-9-4-8-2-1-3-13(22)10(8)5-9/h1-3,9,11-12,22H,4-7H2,(H,20,25)(H,23,24)/t9?,11-,12-/m1/s1
• InChIKey: HNCVKKNAWOFMPC-JZXPMDSESA-N
• XLogP: 1.76
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.32
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122011821) is (3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NC2Cc3cccc(O)c3C2)C[C@H]1C(F)(F)F.

What is the InChIKey of (3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is HNCVKKNAWOFMPC-JZXPMDSESA-N. The full InChI is InChI=1S/C16H17F3N2O4/c17-16(18,19)12-7-21(6-11(12)14(23)24)15(25)20-9-4-8-2-1-3-13(22)10(8)5-9/h1-3,9,11-12,22H,4-7H2,(H,20,25)(H,23,24)/t9?,11-,12-/m1/s1.

What are the key properties of (3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.32 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122011821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).