2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid

C16H21NO4Si — CID 165453930

IUPAC2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid
SMILESO=C(O)C1C[Si]2(CCCC2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4Si/c18-15(19)14-11-22(8-4-5-9-22)12-17(14)16(20)21-10-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,18,19)
InChIKeyYCRITMTYAWIBGY-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.87
Rot. Bonds3

About 2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid

2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 165453930) has the molecular formula C16H21NO4Si and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid
PubChem CID165453930
Molecular FormulaC16H21NO4Si
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid
SMILESO=C(O)C1C[Si]2(CCCC2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4Si/c18-15(19)14-11-22(8-4-5-9-22)12-17(14)16(20)21-10-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,18,19)
InChIKeyYCRITMTYAWIBGY-UHFFFAOYSA-N
XLogP2.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.87
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

(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 70469193
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
(2S)-4-(furan-3-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70551253
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
(4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid
CID 153298928
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of 2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid (CID 165453930) is 2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for 2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for 2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid is O=C(O)C1C[Si]2(CCCC2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is YCRITMTYAWIBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4Si/c18-15(19)14-11-22(8-4-5-9-22)12-17(14)16(20)21-10-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,18,19).
What are the key properties of 2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid?
2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 165453930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).