2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid

C15H20N2O7S — CID 87749059

IUPAC2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCCN1C(=O)O
InChIInChI=1S/C15H20N2O7S/c1-14(2,3)15(9-4-10-16(15)13(18)19)24-25(22,23)12-7-5-11(6-8-12)17(20)21/h5-8H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyRHTKXFPJTWIWIN-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.82
Rot. Bonds4

About 2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid

2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid (PubChem CID 87749059) has the molecular formula C15H20N2O7S and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid
PubChem CID87749059
Molecular FormulaC15H20N2O7S
Molecular Weight372.40 g/mol
Exact Mass372.10
IUPAC Name2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCCN1C(=O)O
InChIInChI=1S/C15H20N2O7S/c1-14(2,3)15(9-4-10-16(15)13(18)19)24-25(22,23)12-7-5-11(6-8-12)17(20)21/h5-8H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyRHTKXFPJTWIWIN-UHFFFAOYSA-N
XLogP2.82
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate
CID 139191139
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740
[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate
CID 175786571
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 102155324
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
4-nitrobenzenesulfonic acid
CID 160847002
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid
CID 134128643
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid (CID 87749059) is 2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid is CC(C)(C)C1(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid?
The InChIKey is RHTKXFPJTWIWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7S/c1-14(2,3)15(9-4-10-16(15)13(18)19)24-25(22,23)12-7-5-11(6-8-12)17(20)21/h5-8H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid?
2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(4-nitrophenyl)sulfonyloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87749059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).