4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid

C17H22FN3O8S — CID 90004518

IUPAC4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1CC(F)CN1C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22FN3O8S/c1-17(2,3)29-16(24)20(10-12-8-11(18)9-19(12)15(22)23)30(27,28)14-7-5-4-6-13(14)21(25)26/h4-7,11-12H,8-10H2,1-3H3,(H,22,23)
InChIKeyBYFOHNCERMNIIC-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.61
Rot. Bonds5

About 4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid

4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 90004518) has the molecular formula C17H22FN3O8S and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID90004518
Molecular FormulaC17H22FN3O8S
Molecular Weight447.44 g/mol
Exact Mass447.11
IUPAC Name4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1CC(F)CN1C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22FN3O8S/c1-17(2,3)29-16(24)20(10-12-8-11(18)9-19(12)15(22)23)30(27,28)14-7-5-4-6-13(14)21(25)26/h4-7,11-12H,8-10H2,1-3H3,(H,22,23)
InChIKeyBYFOHNCERMNIIC-UHFFFAOYSA-N
XLogP2.61
TPSA147.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate
CID 169449099
tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 86700670
tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246167
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
(2R,4S)-2-[(dimethylamino)methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 174239986
ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate
CID 155093770
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate
CID 126627836
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
CID 134695382
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
CID 98044946

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid (CID 90004518) is 4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N(CC1CC(F)CN1C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BYFOHNCERMNIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O8S/c1-17(2,3)29-16(24)20(10-12-8-11(18)9-19(12)15(22)23)30(27,28)14-7-5-4-6-13(14)21(25)26/h4-7,11-12H,8-10H2,1-3H3,(H,22,23).
What are the key properties of 4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid?
4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 447.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-nitrophenyl)sulfonylamino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90004518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).