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

C12H21N3O2S — CID 3638754

IUPAC1-hydroxy-N-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
SMILESCC1(C)CC(C(=O)NCCN=C=S)C(C)(C)N1O
InChIInChI=1S/C12H21N3O2S/c1-11(2)7-9(12(3,4)15(11)17)10(16)14-6-5-13-8-18/h9,17H,5-7H2,1-4H3,(H,14,16)
InChIKeySTWLEJYAXKWYSJ-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.47
Rot. Bonds4

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

1-hydroxy-N-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide (PubChem CID 3638754) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-hydroxy-N-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
PubChem CID3638754
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-hydroxy-N-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
SMILESCC1(C)CC(C(=O)NCCN=C=S)C(C)(C)N1O
InChIInChI=1S/C12H21N3O2S/c1-11(2)7-9(12(3,4)15(11)17)10(16)14-6-5-13-8-18/h9,17H,5-7H2,1-4H3,(H,14,16)
InChIKeySTWLEJYAXKWYSJ-UHFFFAOYSA-N
XLogP1.47
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.47
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-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-hydroxy-N-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide (CID 3638754) is 1-hydroxy-N-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-hydroxy-N-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-hydroxy-N-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide is CC1(C)CC(C(=O)NCCN=C=S)C(C)(C)N1O.
What is the InChIKey of 1-hydroxy-N-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide?
The InChIKey is STWLEJYAXKWYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-11(2)7-9(12(3,4)15(11)17)10(16)14-6-5-13-8-18/h9,17H,5-7H2,1-4H3,(H,14,16).
What are the key properties of 1-hydroxy-N-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide?
1-hydroxy-N-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide has a molecular weight of 271.39 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-(2-isothiocyanatoethyl)-2,2,5,5-tetramethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 3638754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).