5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid

C12H16N2O3S — CID 170243895

IUPAC5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid
SMILESO=C(NCc1ccccc1)C1CC(S(=O)O)CN1
InChIInChI=1S/C12H16N2O3S/c15-12(11-6-10(8-13-11)18(16)17)14-7-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)(H,16,17)
InChIKeyQKAAZGXOQWVGSA-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.25
Rot. Bonds4

About 5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid

5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid (PubChem CID 170243895) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid.

Molecular Properties

Compound Name5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid
PubChem CID170243895
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid
SMILESO=C(NCc1ccccc1)C1CC(S(=O)O)CN1
InChIInChI=1S/C12H16N2O3S/c15-12(11-6-10(8-13-11)18(16)17)14-7-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)(H,16,17)
InChIKeyQKAAZGXOQWVGSA-UHFFFAOYSA-N
XLogP0.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 15482052
2-phenyl-2-[(4-sulfinopyrrolidine-2-carbonyl)amino]acetic acid
CID 170243861
S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate
CID 15116364
(2R)-N-benzylazetidine-2-carboxamide;hydrochloride
CID 130891385
N-benzyl-1,3-thiazolidine-4-carboxamide
CID 24693076
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820
(3S)-N-benzylpyrrolidine-3-carboxamide
CID 94915415
(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 121231100
(2S)-N-(naphthalen-1-ylmethyl)-4-phenylmethoxypyrrolidine-2-carboxamide
CID 70341122
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
(2S,4R)-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 170699848

Frequently Asked Questions

What is the IUPAC name of 5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid?
The IUPAC name of 5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid (CID 170243895) is 5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid.
What is the SMILES notation for 5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid?
The canonical SMILES for 5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid is O=C(NCc1ccccc1)C1CC(S(=O)O)CN1.
What is the InChIKey of 5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid?
The InChIKey is QKAAZGXOQWVGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-12(11-6-10(8-13-11)18(16)17)14-7-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)(H,16,17).
What are the key properties of 5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid?
5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid has a molecular weight of 268.34 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid is sourced from PubChem (CID 170243895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).