2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate

C14H23N3O4S — CID 11659932

IUPAC2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(C2CC(C)(C)N(O)C2(C)C)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C14H23N3O4S/c1-9-11(6-7-21-17(19)20)22-12(15-9)10-8-13(2,3)16(18)14(10,4)5/h10,18H,6-8H2,1-5H3
InChIKeyLOUYWJQKECWDQU-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.94
Rot. Bonds5

About 2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate

2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 11659932) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID11659932
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(C2CC(C)(C)N(O)C2(C)C)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C14H23N3O4S/c1-9-11(6-7-21-17(19)20)22-12(15-9)10-8-13(2,3)16(18)14(10,4)5/h10,18H,6-8H2,1-5H3
InChIKeyLOUYWJQKECWDQU-UHFFFAOYSA-N
XLogP2.94
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (CID 11659932) is 2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is Cc1nc(C2CC(C)(C)N(O)C2(C)C)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is LOUYWJQKECWDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-9-11(6-7-21-17(19)20)22-12(15-9)10-8-13(2,3)16(18)14(10,4)5/h10,18H,6-8H2,1-5H3.
What are the key properties of 2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 329.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 11659932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).