[(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite

C11H12NO4S- — CID 91386737

IUPAC[(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite
SMILESO=C(OS(=O)[O-])[C@@H]1CCCN1c1ccccc1
InChIInChI=1S/C11H13NO4S/c13-11(16-17(14)15)10-7-4-8-12(10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,14,15)/p-1/t10-/m0/s1
InChIKeySMNSTHYHKJWARI-JTQLQIEISA-M
MW254.29 g/mol
LogP0.99
Rot. Bonds3

About [(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite

[(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite (PubChem CID 91386737) has the molecular formula C11H12NO4S- and a molecular weight of 254.29 g/mol. Its IUPAC name is [(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite.

Molecular Properties

Compound Name[(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite
PubChem CID91386737
Molecular FormulaC11H12NO4S-
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name[(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite
SMILESO=C(OS(=O)[O-])[C@@H]1CCCN1c1ccccc1
InChIInChI=1S/C11H13NO4S/c13-11(16-17(14)15)10-7-4-8-12(10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,14,15)/p-1/t10-/m0/s1
InChIKeySMNSTHYHKJWARI-JTQLQIEISA-M
XLogP0.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[(2R)-1-phenylpyrrolidin-2-yl]methanone
CID 173145770
2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid
CID 174437161
N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide
CID 54358653
3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one
CID 132966507
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561
ethyl 4-(1-phenylpyrrolidine-2-carbonyl)piperazine-1-carboxylate
CID 15158260
(2S)-1-phenylazetidine-2-carboxylic acid
CID 57017156
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
methyl (2R)-1-pyridin-3-ylpyrrolidine-2-carboxylate
CID 96706511
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66924554
1-[4-(2-phenylethynyl)phenyl]pyrrolidine-2-carboxamide
CID 142766812

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite?
The IUPAC name of [(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite (CID 91386737) is [(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite.
What is the SMILES notation for [(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite?
The canonical SMILES for [(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite is O=C(OS(=O)[O-])[C@@H]1CCCN1c1ccccc1.
What is the InChIKey of [(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite?
The InChIKey is SMNSTHYHKJWARI-JTQLQIEISA-M. The full InChI is InChI=1S/C11H13NO4S/c13-11(16-17(14)15)10-7-4-8-12(10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,14,15)/p-1/t10-/m0/s1.
What are the key properties of [(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite?
[(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite has a molecular weight of 254.29 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite is sourced from PubChem (CID 91386737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).