tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate

C16H19F3N2O3 — CID 134374091

IUPACtert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(F)c2F)CC1C(N)=O
InChIInChI=1S/C16H19F3N2O3/c1-16(2,3)24-15(23)21-7-8(6-11(21)14(20)22)12-9(17)4-5-10(18)13(12)19/h4-5,8,11H,6-7H2,1-3H3,(H2,20,22)/t8-,11?/m0/s1
InChIKeyVOGFGYVFKGGZPD-YMNIQAILSA-N
MW344.33 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 134374091) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
PubChem CID134374091
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Nametert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(F)c2F)CC1C(N)=O
InChIInChI=1S/C16H19F3N2O3/c1-16(2,3)24-15(23)21-7-8(6-11(21)14(20)22)12-9(17)4-5-10(18)13(12)19/h4-5,8,11H,6-7H2,1-3H3,(H2,20,22)/t8-,11?/m0/s1
InChIKeyVOGFGYVFKGGZPD-YMNIQAILSA-N
XLogP2.68
TPSA72.63 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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 134367848
tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 146223672
diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate
CID 155368948
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
CID 21308807
tert-butyl (4R)-2-(2-diazoacetyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 150548708
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 146223634
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 167625385
tert-butyl (2S,4R)-2-carbamoyl-4-carbamoyloxypyrrolidine-1-carboxylate
CID 56632300
tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 169189319

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate (CID 134374091) is tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(F)c2F)CC1C(N)=O.
What is the InChIKey of tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is VOGFGYVFKGGZPD-YMNIQAILSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-16(2,3)24-15(23)21-7-8(6-11(21)14(20)22)12-9(17)4-5-10(18)13(12)19/h4-5,8,11H,6-7H2,1-3H3,(H2,20,22)/t8-,11?/m0/s1.
What are the key properties of tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 344.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134374091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).