1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide

C13H23N3O2S — CID 3479051

IUPAC1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
SMILESCC1(C)CC(C(=O)NCCCN=C=S)C(C)(C)N1O
InChIInChI=1S/C13H23N3O2S/c1-12(2)8-10(13(3,4)16(12)18)11(17)15-7-5-6-14-9-19/h10,18H,5-8H2,1-4H3,(H,15,17)
InChIKeyPWCODTXQKYZVTR-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.86
Rot. Bonds5

About 1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide

1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide (PubChem CID 3479051) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
PubChem CID3479051
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
SMILESCC1(C)CC(C(=O)NCCCN=C=S)C(C)(C)N1O
InChIInChI=1S/C13H23N3O2S/c1-12(2)8-10(13(3,4)16(12)18)11(17)15-7-5-6-14-9-19/h10,18H,5-8H2,1-4H3,(H,15,17)
InChIKeyPWCODTXQKYZVTR-UHFFFAOYSA-N
XLogP1.86
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide (CID 3479051) is 1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide is CC1(C)CC(C(=O)NCCCN=C=S)C(C)(C)N1O.
What is the InChIKey of 1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide?
The InChIKey is PWCODTXQKYZVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-12(2)8-10(13(3,4)16(12)18)11(17)15-7-5-6-14-9-19/h10,18H,5-8H2,1-4H3,(H,15,17).
What are the key properties of 1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide?
1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-(3-isothiocyanatopropyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 3479051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).