tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate

C15H16F3NO3 — CID 134373620

IUPACtert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2F)CC1=O
InChIInChI=1S/C15H16F3NO3/c1-15(2,3)22-14(21)19-7-8(4-12(19)20)10-5-9(16)6-11(17)13(10)18/h5-6,8H,4,7H2,1-3H3/t8-/m0/s1
InChIKeyCZNPIZXKWOYYEC-QMMMGPOBSA-N
MW315.29 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 134373620) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate
PubChem CID134373620
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Nametert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2F)CC1=O
InChIInChI=1S/C15H16F3NO3/c1-15(2,3)22-14(21)19-7-8(4-12(19)20)10-5-9(16)6-11(17)13(10)18/h5-6,8H,4,7H2,1-3H3/t8-/m0/s1
InChIKeyCZNPIZXKWOYYEC-QMMMGPOBSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 140728387
tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 21350374
sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate)
CID 159277653
tert-butyl 4-(4-aminophenyl)-2-oxopyrrolidine-1-carboxylate
CID 171624590
tert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate
CID 122704823
tert-butyl 4-cyclopropyl-2-oxopyrrolidine-1-carboxylate
CID 170718438
(4R)-1-tert-butyl-4-(2,3,5-trifluorophenyl)pyrrolidin-2-ol
CID 161008700
tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 118028742
tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 155668576
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
tert-butyl 4-(1,3-dioxolan-2-yl)-2-oxopyrrolidine-1-carboxylate
CID 166441567

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate (CID 134373620) is tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2F)CC1=O.
What is the InChIKey of tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is CZNPIZXKWOYYEC-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-15(2,3)22-14(21)19-7-8(4-12(19)20)10-5-9(16)6-11(17)13(10)18/h5-6,8H,4,7H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134373620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).