(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C18H17FN2O6S — CID 11930030

IUPAC(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C18H17FN2O6S/c19-15-4-1-2-6-17(15)28(25,26)20-11-3-5-16(20)18(22)27-12-13-7-9-14(10-8-13)21(23)24/h1-2,4,6-10,16H,3,5,11-12H2/t16-/m0/s1
InChIKeyRWXBJIRHUZFAKC-INIZCTEOSA-N
MW408.41 g/mol
LogP2.63
Rot. Bonds6

About (4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 11930030) has the molecular formula C18H17FN2O6S and a molecular weight of 408.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID11930030
Molecular FormulaC18H17FN2O6S
Molecular Weight408.41 g/mol
Exact Mass408.08
IUPAC Name(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C18H17FN2O6S/c19-15-4-1-2-6-17(15)28(25,26)20-11-3-5-16(20)18(22)27-12-13-7-9-14(10-8-13)21(23)24/h1-2,4,6-10,16H,3,5,11-12H2/t16-/m0/s1
InChIKeyRWXBJIRHUZFAKC-INIZCTEOSA-N
XLogP2.63
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
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'}

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Related Compounds

(4-methylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7569943
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
(3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 8581634
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2437393
[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2442624
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2448858
benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 4984288
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3407189
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
CID 7806929

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 11930030) is (4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of (4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is RWXBJIRHUZFAKC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17FN2O6S/c19-15-4-1-2-6-17(15)28(25,26)20-11-3-5-16(20)18(22)27-12-13-7-9-14(10-8-13)21(23)24/h1-2,4,6-10,16H,3,5,11-12H2/t16-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11930030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).