(2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid

C16H19F3N2O3 — CID 67376891

IUPAC(2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)[C@@]1(C(=O)O)C(c2cc(F)c(F)cc2F)CCN1NC
InChIInChI=1S/C16H19F3N2O3/c1-3-4-14(22)16(15(23)24)10(5-6-21(16)20-2)9-7-12(18)13(19)8-11(9)17/h7-8,10,20H,3-6H2,1-2H3,(H,23,24)/t10?,16-/m1/s1
InChIKeyOSTRBDNGHASZAQ-YRQZNCJOSA-N
MW344.33 g/mol
LogP2.22
Rot. Bonds6

About (2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid

(2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 67376891) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is (2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID67376891
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name(2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)[C@@]1(C(=O)O)C(c2cc(F)c(F)cc2F)CCN1NC
InChIInChI=1S/C16H19F3N2O3/c1-3-4-14(22)16(15(23)24)10(5-6-21(16)20-2)9-7-12(18)13(19)8-11(9)17/h7-8,10,20H,3-6H2,1-2H3,(H,23,24)/t10?,16-/m1/s1
InChIKeyOSTRBDNGHASZAQ-YRQZNCJOSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid (CID 67376891) is (2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid is CCCC(=O)[C@@]1(C(=O)O)C(c2cc(F)c(F)cc2F)CCN1NC.
What is the InChIKey of (2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OSTRBDNGHASZAQ-YRQZNCJOSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-3-4-14(22)16(15(23)24)10(5-6-21(16)20-2)9-7-12(18)13(19)8-11(9)17/h7-8,10,20H,3-6H2,1-2H3,(H,23,24)/t10?,16-/m1/s1.
What are the key properties of (2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid?
(2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butanoyl-1-(methylamino)-3-(2,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67376891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).