(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid

C18H25N3O3Si — CID 175031512

IUPAC(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](c2ccccc2)n2nc(C(=O)O)nc21
InChIInChI=1S/C18H25N3O3Si/c1-18(2,3)25(4,5)24-14-11-13(12-9-7-6-8-10-12)21-16(14)19-15(20-21)17(22)23/h6-10,13-14H,11H2,1-5H3,(H,22,23)/t13-,14-/m0/s1
InChIKeyGANMHXDOQRARNQ-KBPBESRZSA-N
MW359.50 g/mol
LogP4.03
Rot. Bonds4

About (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid

(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid (PubChem CID 175031512) has the molecular formula C18H25N3O3Si and a molecular weight of 359.50 g/mol. Its IUPAC name is (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid.

Molecular Properties

Compound Name(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
PubChem CID175031512
Molecular FormulaC18H25N3O3Si
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](c2ccccc2)n2nc(C(=O)O)nc21
InChIInChI=1S/C18H25N3O3Si/c1-18(2,3)25(4,5)24-14-11-13(12-9-7-6-8-10-12)21-16(14)19-15(20-21)17(22)23/h6-10,13-14H,11H2,1-5H3,(H,22,23)/t13-,14-/m0/s1
InChIKeyGANMHXDOQRARNQ-KBPBESRZSA-N
XLogP4.03
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
The IUPAC name of (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid (CID 175031512) is (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid.
What is the SMILES notation for (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
The canonical SMILES for (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](c2ccccc2)n2nc(C(=O)O)nc21.
What is the InChIKey of (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
The InChIKey is GANMHXDOQRARNQ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25N3O3Si/c1-18(2,3)25(4,5)24-14-11-13(12-9-7-6-8-10-12)21-16(14)19-15(20-21)17(22)23/h6-10,13-14H,11H2,1-5H3,(H,22,23)/t13-,14-/m0/s1.
What are the key properties of (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid has a molecular weight of 359.50 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid is sourced from PubChem (CID 175031512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).