2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid

C26H47NO5Si2 — CID 123486303

IUPAC2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC1CC(OCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)N1C(=O)O
InChIInChI=1S/C26H47NO5Si2/c1-25(2,3)33(7,8)31-18-21-16-23(30-17-20-14-12-11-13-15-20)22(27(21)24(28)29)19-32-34(9,10)26(4,5)6/h11-15,21-23H,16-19H2,1-10H3,(H,28,29)
InChIKeyJPHFYDSVAKDPIQ-UHFFFAOYSA-N
MW509.84 g/mol
LogP6.74
Rot. Bonds9

About 2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid

2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid (PubChem CID 123486303) has the molecular formula C26H47NO5Si2 and a molecular weight of 509.84 g/mol. Its IUPAC name is 2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid
PubChem CID123486303
Molecular FormulaC26H47NO5Si2
Molecular Weight509.84 g/mol
Exact Mass509.30
IUPAC Name2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC1CC(OCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)N1C(=O)O
InChIInChI=1S/C26H47NO5Si2/c1-25(2,3)33(7,8)31-18-21-16-23(30-17-20-14-12-11-13-15-20)22(27(21)24(28)29)19-32-34(9,10)26(4,5)6/h11-15,21-23H,16-19H2,1-10H3,(H,28,29)
InChIKeyJPHFYDSVAKDPIQ-UHFFFAOYSA-N
XLogP6.74
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.84
LogP ≤ 56.74
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

benzyl (2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-6-(2-oxopropyl)piperidine-1-carboxylate
CID 10984600
7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-6-azaspiro[3.5]nonane-6-carboxylic acid
CID 175972992
[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate
CID 101002260
3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate
CID 10410733
2-(hydroxymethyl)-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 175740726
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709
CID 157421612
CID 157421612
(3S,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 91067670
(1S,3R,3aS,7S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-bis(phenylmethoxy)-1,2,3,3a,7,7a-hexahydroinden-4-one
CID 11237227
tert-butyl-[[(3S,4S)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
CID 158326767
benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate
CID 11178555
2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 174208737

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid (CID 123486303) is 2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid is CC(C)(C)[Si](C)(C)OCC1CC(OCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)N1C(=O)O.
What is the InChIKey of 2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid?
The InChIKey is JPHFYDSVAKDPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO5Si2/c1-25(2,3)33(7,8)31-18-21-16-23(30-17-20-14-12-11-13-15-20)22(27(21)24(28)29)19-32-34(9,10)26(4,5)6/h11-15,21-23H,16-19H2,1-10H3,(H,28,29).
What are the key properties of 2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid?
2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid has a molecular weight of 509.84 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 123486303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).