4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid

C16H18F2N2O6 — CID 118238044

IUPAC4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18F2N2O6/c1-14(2,3)26-13(23)19-9-15(17,18)8-16(19,12(21)22)10-4-6-11(7-5-10)20(24)25/h4-7H,8-9H2,1-3H3,(H,21,22)
InChIKeyXLOAYRFKXBDINB-UHFFFAOYSA-N
MW372.32 g/mol
LogP3.15
Rot. Bonds3

About 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid

4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 118238044) has the molecular formula C16H18F2N2O6 and a molecular weight of 372.32 g/mol. Its IUPAC name is 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
PubChem CID118238044
Molecular FormulaC16H18F2N2O6
Molecular Weight372.32 g/mol
Exact Mass372.11
IUPAC Name4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18F2N2O6/c1-14(2,3)26-13(23)19-9-15(17,18)8-16(19,12(21)22)10-4-6-11(7-5-10)20(24)25/h4-7H,8-9H2,1-3H3,(H,21,22)
InChIKeyXLOAYRFKXBDINB-UHFFFAOYSA-N
XLogP3.15
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 170727372
tert-butyl 4,4-difluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 118992770
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid
CID 134128643
tert-butyl 6-(4-nitrophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054642
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118425079
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
CID 87304540
tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate
CID 118483831
tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate
CID 118417462

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid (CID 118238044) is 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(F)(F)CC1(C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XLOAYRFKXBDINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O6/c1-14(2,3)26-13(23)19-9-15(17,18)8-16(19,12(21)22)10-4-6-11(7-5-10)20(24)25/h4-7H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid?
4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 372.32 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118238044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).