(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid

C21H35NO5Si — CID 68992350

IUPAC(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](COCCCOc2ccccc2)N(C(=O)O)C1
InChIInChI=1S/C21H35NO5Si/c1-21(2,3)28(4,5)27-19-14-17(22(15-19)20(23)24)16-25-12-9-13-26-18-10-7-6-8-11-18/h6-8,10-11,17,19H,9,12-16H2,1-5H3,(H,23,24)/t17-,19+/m1/s1
InChIKeyANACZPCTXSKXSZ-MJGOQNOKSA-N
MW409.60 g/mol
LogP4.61
Rot. Bonds9

About (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid

(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 68992350) has the molecular formula C21H35NO5Si and a molecular weight of 409.60 g/mol. Its IUPAC name is (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID68992350
Molecular FormulaC21H35NO5Si
Molecular Weight409.60 g/mol
Exact Mass409.23
IUPAC Name(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](COCCCOc2ccccc2)N(C(=O)O)C1
InChIInChI=1S/C21H35NO5Si/c1-21(2,3)28(4,5)27-19-14-17(22(15-19)20(23)24)16-25-12-9-13-26-18-10-7-6-8-11-18/h6-8,10-11,17,19H,9,12-16H2,1-5H3,(H,23,24)/t17-,19+/m1/s1
InChIKeyANACZPCTXSKXSZ-MJGOQNOKSA-N
XLogP4.61
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 69007279
(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylic acid
CID 66844757
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70976300
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate
CID 15671515
dimethyl 2-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]propanedioate
CID 15671502
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 68850565
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86600446
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
CID 69023417
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid
CID 69023421

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid (CID 68992350) is (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](COCCCOc2ccccc2)N(C(=O)O)C1.
What is the InChIKey of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is ANACZPCTXSKXSZ-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H35NO5Si/c1-21(2,3)28(4,5)27-19-14-17(22(15-19)20(23)24)16-25-12-9-13-26-18-10-7-6-8-11-18/h6-8,10-11,17,19H,9,12-16H2,1-5H3,(H,23,24)/t17-,19+/m1/s1.
What are the key properties of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid?
(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 409.60 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68992350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).