tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate

C16H19F3N2O3 — CID 94920536

IUPACtert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H19F3N2O3/c1-16(2,3)24-15(23)21-8-4-5-11(21)14(22)20-10-7-6-9(17)12(18)13(10)19/h6-7,11H,4-5,8H2,1-3H3,(H,20,22)/t11-/m1/s1
InChIKeyKWIHKWMBMMTWIF-LLVKDONJSA-N
MW344.33 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 94920536) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID94920536
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Nametert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H19F3N2O3/c1-16(2,3)24-15(23)21-8-4-5-11(21)14(22)20-10-7-6-9(17)12(18)13(10)19/h6-7,11H,4-5,8H2,1-3H3,(H,20,22)/t11-/m1/s1
InChIKeyKWIHKWMBMMTWIF-LLVKDONJSA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127525
tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 56545526
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
tert-butyl 2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136691
(2R)-1-(4-fluorobenzoyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxamide
CID 92664975
tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 155819065
tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate
CID 140882392
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 94920536) is tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KWIHKWMBMMTWIF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-16(2,3)24-15(23)21-8-4-5-11(21)14(22)20-10-7-6-9(17)12(18)13(10)19/h6-7,11H,4-5,8H2,1-3H3,(H,20,22)/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 344.33 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 94920536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).