(3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H21F3N2O5 — CID 122079628

About (3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122079628) has the molecular formula C17H21F3N2O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is (3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122079628
• Molecular Formula: C17H21F3N2O5
• Molecular Weight: 390.36 g/mol
• Exact Mass: 390.14
• IUPAC Name: (3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: COc1ccc(OC(C)C)c(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
• InChI: InChI=1S/C17H21F3N2O5/c1-9(2)27-14-5-4-10(26-3)6-13(14)21-16(25)22-7-11(15(23)24)12(8-22)17(18,19)20/h4-6,9,11-12H,7-8H2,1-3H3,(H,21,25)(H,23,24)/t11-,12-/m1/s1
• InChIKey: PLOWSWCEWXPYOC-VXGBXAGGSA-N
• XLogP: 3.21
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.36
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122079628) is (3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccc(OC(C)C)c(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.

What is the InChIKey of (3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is PLOWSWCEWXPYOC-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H21F3N2O5/c1-9(2)27-14-5-4-10(26-3)6-13(14)21-16(25)22-7-11(15(23)24)12(8-22)17(18,19)20/h4-6,9,11-12H,7-8H2,1-3H3,(H,21,25)(H,23,24)/t11-,12-/m1/s1.

What are the key properties of (3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 390.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122079628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).