(3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H21F3N4O3 — CID 122001490

IUPAC(3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nccn1CC(C)CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H21F3N4O3/c1-9(6-21-4-3-19-10(21)2)5-20-14(25)22-7-11(13(23)24)12(8-22)15(16,17)18/h3-4,9,11-12H,5-8H2,1-2H3,(H,20,25)(H,23,24)/t9?,11-,12-/m1/s1
InChIKeyLCXRYKJESJHEIP-JZXPMDSESA-N
MW362.35 g/mol
LogP1.73
Rot. Bonds5

About (3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122001490) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is (3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122001490
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name(3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nccn1CC(C)CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H21F3N4O3/c1-9(6-21-4-3-19-10(21)2)5-20-14(25)22-7-11(13(23)24)12(8-22)15(16,17)18/h3-4,9,11-12H,5-8H2,1-2H3,(H,20,25)(H,23,24)/t9?,11-,12-/m1/s1
InChIKeyLCXRYKJESJHEIP-JZXPMDSESA-N
XLogP1.73
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122001490) is (3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nccn1CC(C)CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LCXRYKJESJHEIP-JZXPMDSESA-N. The full InChI is InChI=1S/C15H21F3N4O3/c1-9(6-21-4-3-19-10(21)2)5-20-14(25)22-7-11(13(23)24)12(8-22)15(16,17)18/h3-4,9,11-12H,5-8H2,1-2H3,(H,20,25)(H,23,24)/t9?,11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 362.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122001490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).