(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C23H29NO3Si — CID 68624744

IUPAC(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@@H]1CC=CCN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO3Si/c1-23(2,3)28(20-13-6-4-7-14-20,21-15-8-5-9-16-21)27-18-19-12-10-11-17-24(19)22(25)26/h4-11,13-16,19H,12,17-18H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyQBUHOMAVCDNYHD-IBGZPJMESA-N
MW395.58 g/mol
LogP3.87
Rot. Bonds5

About (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 68624744) has the molecular formula C23H29NO3Si and a molecular weight of 395.58 g/mol. Its IUPAC name is (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID68624744
Molecular FormulaC23H29NO3Si
Molecular Weight395.58 g/mol
Exact Mass395.19
IUPAC Name(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@@H]1CC=CCN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO3Si/c1-23(2,3)28(20-13-6-4-7-14-20,21-15-8-5-9-16-21)27-18-19-12-10-11-17-24(19)22(25)26/h4-11,13-16,19H,12,17-18H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyQBUHOMAVCDNYHD-IBGZPJMESA-N
XLogP3.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 68624744) is (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(C)(C)[Si](OC[C@@H]1CC=CCN1C(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is QBUHOMAVCDNYHD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29NO3Si/c1-23(2,3)28(20-13-6-4-7-14-20,21-15-8-5-9-16-21)27-18-19-12-10-11-17-24(19)22(25)26/h4-11,13-16,19H,12,17-18H2,1-3H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 395.58 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 68624744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).