1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid

C9H18N2O4S — CID 145259237

IUPAC1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid
SMILESCCN(CC)C(=O)N1CCC(S(=O)(=O)O)C1
InChIInChI=1S/C9H18N2O4S/c1-3-10(4-2)9(12)11-6-5-8(7-11)16(13,14)15/h8H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyVMWVARCBTWJUCY-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.41
Rot. Bonds3

About 1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid

1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid (PubChem CID 145259237) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid
PubChem CID145259237
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid
SMILESCCN(CC)C(=O)N1CCC(S(=O)(=O)O)C1
InChIInChI=1S/C9H18N2O4S/c1-3-10(4-2)9(12)11-6-5-8(7-11)16(13,14)15/h8H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyVMWVARCBTWJUCY-UHFFFAOYSA-N
XLogP0.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-sulfamoylpiperidine-1-carboxamide
CID 79162189
N,N-diethyl-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896864
N,N-diethyl-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 115642604
(3S,5S)-N,N-diethyl-3,5-dimethylpiperidine-1-carboxamide
CID 7393137
N,N-dimethyl-3-sulfamoylpyrrolidine-1-carboxamide
CID 136525151
N,N-diethyl-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
CID 20644912
(3R)-N-ethyl-1-(2-methylpropanoyl)pyrrolidine-3-sulfonamide
CID 97158472
N,N-diethyl-4-(1-ethylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxamide
CID 136578480
ethyl (3S)-1-(diethylcarbamoyl)piperidine-3-carboxylate
CID 7378827
N,N-diethyl-3-(N'-hydroxycarbamimidoyl)piperidine-1-carboxamide
CID 79162286
N-ethyl-N-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115314043
3-(aminomethyl)-N,N-diethylazetidine-1-carboxamide
CID 79160798

Frequently Asked Questions

What is the IUPAC name of 1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid?
The IUPAC name of 1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid (CID 145259237) is 1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid is CCN(CC)C(=O)N1CCC(S(=O)(=O)O)C1.
What is the InChIKey of 1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid?
The InChIKey is VMWVARCBTWJUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-3-10(4-2)9(12)11-6-5-8(7-11)16(13,14)15/h8H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid?
1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid has a molecular weight of 250.32 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylcarbamoyl)pyrrolidine-3-sulfonic acid is sourced from PubChem (CID 145259237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).