(1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C16H32N2O3Si — CID 174143051

IUPAC(1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC[C@H](O[Si](CC)(CC)CC)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)O
InChIInChI=1S/C16H32N2O3Si/c1-5-14(21-22(6-2,7-3)8-4)15-13-10-9-12(11-17-15)18(13)16(19)20/h12-15,17H,5-11H2,1-4H3,(H,19,20)/t12-,13+,14+,15+/m1/s1
InChIKeyLIWONHBLJDLENX-QPSCCSFWSA-N
MW328.53 g/mol
LogP3.27
Rot. Bonds7

About (1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174143051) has the molecular formula C16H32N2O3Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID174143051
Molecular FormulaC16H32N2O3Si
Molecular Weight328.53 g/mol
Exact Mass328.22
IUPAC Name(1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC[C@H](O[Si](CC)(CC)CC)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)O
InChIInChI=1S/C16H32N2O3Si/c1-5-14(21-22(6-2,7-3)8-4)15-13-10-9-12(11-17-15)18(13)16(19)20/h12-15,17H,5-11H2,1-4H3,(H,19,20)/t12-,13+,14+,15+/m1/s1
InChIKeyLIWONHBLJDLENX-QPSCCSFWSA-N
XLogP3.27
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174143051) is (1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CC[C@H](O[Si](CC)(CC)CC)[C@H]1NC[C@H]2CC[C@@H]1N2C(=O)O.
What is the InChIKey of (1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is LIWONHBLJDLENX-QPSCCSFWSA-N. The full InChI is InChI=1S/C16H32N2O3Si/c1-5-14(21-22(6-2,7-3)8-4)15-13-10-9-12(11-17-15)18(13)16(19)20/h12-15,17H,5-11H2,1-4H3,(H,19,20)/t12-,13+,14+,15+/m1/s1.
What are the key properties of (1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 328.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174143051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).