butyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate

C9H19N3O4S — CID 131729953

IUPACbutyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate
SMILESCCCCOC(=O)N[C@H]1CCN(S(N)(=O)=O)C1
InChIInChI=1S/C9H19N3O4S/c1-2-3-6-16-9(13)11-8-4-5-12(7-8)17(10,14)15/h8H,2-7H2,1H3,(H,11,13)(H2,10,14,15)/t8-/m0/s1
InChIKeyALWRYHGJIPYCDI-QMMMGPOBSA-N
MW265.33 g/mol
LogP-0.21
Rot. Bonds5

About butyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate

butyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate (PubChem CID 131729953) has the molecular formula C9H19N3O4S and a molecular weight of 265.33 g/mol. Its IUPAC name is butyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate
PubChem CID131729953
Molecular FormulaC9H19N3O4S
Molecular Weight265.33 g/mol
Exact Mass265.11
IUPAC Namebutyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate
SMILESCCCCOC(=O)N[C@H]1CCN(S(N)(=O)=O)C1
InChIInChI=1S/C9H19N3O4S/c1-2-3-6-16-9(13)11-8-4-5-12(7-8)17(10,14)15/h8H,2-7H2,1H3,(H,11,13)(H2,10,14,15)/t8-/m0/s1
InChIKeyALWRYHGJIPYCDI-QMMMGPOBSA-N
XLogP-0.21
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate?
The IUPAC name of butyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate (CID 131729953) is butyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for butyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate?
The canonical SMILES for butyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate is CCCCOC(=O)N[C@H]1CCN(S(N)(=O)=O)C1.
What is the InChIKey of butyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate?
The InChIKey is ALWRYHGJIPYCDI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19N3O4S/c1-2-3-6-16-9(13)11-8-4-5-12(7-8)17(10,14)15/h8H,2-7H2,1H3,(H,11,13)(H2,10,14,15)/t8-/m0/s1.
What are the key properties of butyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate?
butyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate has a molecular weight of 265.33 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(3S)-1-sulfamoylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 131729953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).