phosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate

C13H14NO6PS — CID 142066997

IUPACphosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate
SMILESO=C(OP)C1CCC(=O)N1C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14NO6PS/c15-11-7-6-10(13(17)20-21)14(11)12(16)8-22(18,19)9-4-2-1-3-5-9/h1-5,10H,6-8,21H2
InChIKeyFKODHNRWVCOIMG-UHFFFAOYSA-N
MW343.30 g/mol
LogP0.31
Rot. Bonds4

About phosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate

phosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 142066997) has the molecular formula C13H14NO6PS and a molecular weight of 343.30 g/mol. Its IUPAC name is phosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namephosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID142066997
Molecular FormulaC13H14NO6PS
Molecular Weight343.30 g/mol
Exact Mass343.03
IUPAC Namephosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate
SMILESO=C(OP)C1CCC(=O)N1C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14NO6PS/c15-11-7-6-10(13(17)20-21)14(11)12(16)8-22(18,19)9-4-2-1-3-5-9/h1-5,10H,6-8,21H2
InChIKeyFKODHNRWVCOIMG-UHFFFAOYSA-N
XLogP0.31
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-5-oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 56950772
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
1-[2-(benzenesulfonyl)acetyl]piperidine-4-carboxamide
CID 17312294
2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 58395167
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592
methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate
CID 14038143
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
[(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
CID 169145097
1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 54546875
dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide
CID 160811787

Frequently Asked Questions

What is the IUPAC name of phosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of phosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate (CID 142066997) is phosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for phosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for phosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate is O=C(OP)C1CCC(=O)N1C(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of phosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is FKODHNRWVCOIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NO6PS/c15-11-7-6-10(13(17)20-21)14(11)12(16)8-22(18,19)9-4-2-1-3-5-9/h1-5,10H,6-8,21H2.
What are the key properties of phosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate?
phosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 343.30 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanyl 1-[2-(benzenesulfonyl)acetyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 142066997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).