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

C14H23F3N2O4 — CID 122016067

IUPAC(3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)C(CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)OC
InChIInChI=1S/C14H23F3N2O4/c1-4-8(2)11(23-3)5-18-13(22)19-6-9(12(20)21)10(7-19)14(15,16)17/h8-11H,4-7H2,1-3H3,(H,18,22)(H,20,21)/t8?,9-,10-,11?/m1/s1
InChIKeyJFSWXLAXJIURAG-WYNUPADASA-N
MW340.34 g/mol
LogP1.95
Rot. Bonds6

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

(3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122016067) has the molecular formula C14H23F3N2O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is (3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122016067
Molecular FormulaC14H23F3N2O4
Molecular Weight340.34 g/mol
Exact Mass340.16
IUPAC Name(3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)C(CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)OC
InChIInChI=1S/C14H23F3N2O4/c1-4-8(2)11(23-3)5-18-13(22)19-6-9(12(20)21)10(7-19)14(15,16)17/h8-11H,4-7H2,1-3H3,(H,18,22)(H,20,21)/t8?,9-,10-,11?/m1/s1
InChIKeyJFSWXLAXJIURAG-WYNUPADASA-N
XLogP1.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[(2-methoxy-2-methylbutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122016306
(3S,4S)-1-(2-methoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951407
(3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015300
(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122012075
(3S,4S)-1-[[2-methyl-3-(2-methylimidazol-1-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122001490
(3S,4S)-1-[(1-ethylcyclopentyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006668
(3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006329
(3S,4S)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004507
(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
(3S,4S)-1-(4-cyclohexylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002489
(3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002596
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951614

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122016067) is (3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(C)C(CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)OC.
What is the InChIKey of (3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JFSWXLAXJIURAG-WYNUPADASA-N. The full InChI is InChI=1S/C14H23F3N2O4/c1-4-8(2)11(23-3)5-18-13(22)19-6-9(12(20)21)10(7-19)14(15,16)17/h8-11H,4-7H2,1-3H3,(H,18,22)(H,20,21)/t8?,9-,10-,11?/m1/s1.
What are the key properties of (3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122016067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).