2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid

C15H27NO4Si — CID 11758806

IUPAC2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@H](CC(=O)O)CC(=O)N2C1
InChIInChI=1S/C15H27NO4Si/c1-15(2,3)21(4,5)20-11-8-12-10(7-14(18)19)6-13(17)16(12)9-11/h10-12H,6-9H2,1-5H3,(H,18,19)/t10-,11+,12-/m0/s1
InChIKeyFNUQGCIDEWSTLM-TUAOUCFPSA-N
MW313.47 g/mol
LogP2.47
Rot. Bonds4

About 2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid

2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid (PubChem CID 11758806) has the molecular formula C15H27NO4Si and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid
PubChem CID11758806
Molecular FormulaC15H27NO4Si
Molecular Weight313.47 g/mol
Exact Mass313.17
IUPAC Name2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@H](CC(=O)O)CC(=O)N2C1
InChIInChI=1S/C15H27NO4Si/c1-15(2,3)21(4,5)20-11-8-12-10(7-14(18)19)6-13(17)16(12)9-11/h10-12H,6-9H2,1-5H3,(H,18,19)/t10-,11+,12-/m0/s1
InChIKeyFNUQGCIDEWSTLM-TUAOUCFPSA-N
XLogP2.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid
CID 173924094
(1R,8R)-1-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11022946
Rel-(6R,7aS)-6-((tert-butyldimethylsilyl)oxy)-7a-(hydroxymethyl)hexahydro-3H-pyrrolizin-3-one
CID 168447423

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid?
The IUPAC name of 2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid (CID 11758806) is 2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@H](CC(=O)O)CC(=O)N2C1.
What is the InChIKey of 2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid?
The InChIKey is FNUQGCIDEWSTLM-TUAOUCFPSA-N. The full InChI is InChI=1S/C15H27NO4Si/c1-15(2,3)21(4,5)20-11-8-12-10(7-14(18)19)6-13(17)16(12)9-11/h10-12H,6-9H2,1-5H3,(H,18,19)/t10-,11+,12-/m0/s1.
What are the key properties of 2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid?
2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid has a molecular weight of 313.47 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetic acid is sourced from PubChem (CID 11758806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).