(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid

C16H29NO5Si — CID 91568304

IUPAC(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)C1=CC[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C16H29NO5Si/c1-7-21-14(18)12-8-9-13(17(10-12)15(19)20)11-22-23(5,6)16(2,3)4/h8,13H,7,9-11H2,1-6H3,(H,19,20)/t13-/m0/s1
InChIKeySJICKNWETIKNIQ-ZDUSSCGKSA-N
MW343.50 g/mol
LogP3.25
Rot. Bonds5

About (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid

(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 91568304) has the molecular formula C16H29NO5Si and a molecular weight of 343.50 g/mol. Its IUPAC name is (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID91568304
Molecular FormulaC16H29NO5Si
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)C1=CC[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C16H29NO5Si/c1-7-21-14(18)12-8-9-13(17(10-12)15(19)20)11-22-23(5,6)16(2,3)4/h8,13H,7,9-11H2,1-6H3,(H,19,20)/t13-/m0/s1
InChIKeySJICKNWETIKNIQ-ZDUSSCGKSA-N
XLogP3.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 90885660
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
CID 69348864
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-oxopiperidine-1-carboxylic acid
CID 66590923
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chloroacetyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 87828403
ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10521786
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-2,6-dihydropyridine-1-carboxylic acid
CID 162091438
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dimethyl-5-oxo-2,6-dihydropyridine-1-carboxylic acid
CID 161325711
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-ethyl-1-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide
CID 101223532
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid
CID 174223740
ethyl 1,2-dimethyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 67909631
(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyl-1,3-oxazolidin-2-one
CID 173193396
(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxa-7-azaspiro[3.4]octane-7-carboxylic acid
CID 174056792

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 91568304) is (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCOC(=O)C1=CC[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)O)C1.
What is the InChIKey of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is SJICKNWETIKNIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29NO5Si/c1-7-21-14(18)12-8-9-13(17(10-12)15(19)20)11-22-23(5,6)16(2,3)4/h8,13H,7,9-11H2,1-6H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 343.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 91568304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).