(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid

C16H18F3NO4 — CID 134367848

IUPAC(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(F)c2F)CC1C(=O)O
InChIInChI=1S/C16H18F3NO4/c1-16(2,3)24-15(23)20-7-8(6-11(20)14(21)22)12-9(17)4-5-10(18)13(12)19/h4-5,8,11H,6-7H2,1-3H3,(H,21,22)/t8-,11?/m0/s1
InChIKeyWXRLCELTMNNOJR-YMNIQAILSA-N
MW345.32 g/mol
LogP3.28
Rot. Bonds2

About (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid

(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 134367848) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID134367848
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(F)c2F)CC1C(=O)O
InChIInChI=1S/C16H18F3NO4/c1-16(2,3)24-15(23)20-7-8(6-11(20)14(21)22)12-9(17)4-5-10(18)13(12)19/h4-5,8,11H,6-7H2,1-3H3,(H,21,22)/t8-,11?/m0/s1
InChIKeyWXRLCELTMNNOJR-YMNIQAILSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.28
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

tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 134374091
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
(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 (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
tert-butyl (4R)-2-(2-diazoacetyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 150548708
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid (CID 134367848) is (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(F)c2F)CC1C(=O)O.
What is the InChIKey of (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WXRLCELTMNNOJR-YMNIQAILSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-16(2,3)24-15(23)20-7-8(6-11(20)14(21)22)12-9(17)4-5-10(18)13(12)19/h4-5,8,11H,6-7H2,1-3H3,(H,21,22)/t8-,11?/m0/s1.
What are the key properties of (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid?
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134367848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).