(2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate

C20H31NO5Si — CID 172999024

IUPAC(2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@](C)(C(=O)O)[N+](Cc2ccccc2)(C(=O)[O-])C1
InChIInChI=1S/C20H31NO5Si/c1-19(2,3)27(5,6)26-16-12-20(4,17(22)23)21(14-16,18(24)25)13-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H-,22,23,24,25)/t16-,20-,21?/m1/s1
InChIKeyCRTSGMXCOVEWAX-KDWTUPFUSA-N
MW393.56 g/mol
LogP2.98
Rot. Bonds5

About (2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate

(2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 172999024) has the molecular formula C20H31NO5Si and a molecular weight of 393.56 g/mol. Its IUPAC name is (2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID172999024
Molecular FormulaC20H31NO5Si
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Name(2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@](C)(C(=O)O)[N+](Cc2ccccc2)(C(=O)[O-])C1
InChIInChI=1S/C20H31NO5Si/c1-19(2,3)27(5,6)26-16-12-20(4,17(22)23)21(14-16,18(24)25)13-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H-,22,23,24,25)/t16-,20-,21?/m1/s1
InChIKeyCRTSGMXCOVEWAX-KDWTUPFUSA-N
XLogP2.98
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
CID 67585309
(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
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid
CID 68848838
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975
[(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide
CID 139060971
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
(2S)-3-benzyl-2-carboxy-2-methyl-1,3a,4,8b-tetrahydropyrrolo[2,3-b]indol-3-ium-3-carboxylate
CID 173093235
[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 139674628

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate (CID 172999024) is (2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](C)(C(=O)O)[N+](Cc2ccccc2)(C(=O)[O-])C1.
What is the InChIKey of (2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is CRTSGMXCOVEWAX-KDWTUPFUSA-N. The full InChI is InChI=1S/C20H31NO5Si/c1-19(2,3)27(5,6)26-16-12-20(4,17(22)23)21(14-16,18(24)25)13-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H-,22,23,24,25)/t16-,20-,21?/m1/s1.
What are the key properties of (2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate?
(2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 393.56 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-2-carboxy-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 172999024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).