benzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate

C19H32NO4Si+ — CID 54275960

IUPACbenzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[N@+](CO)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H32NO4Si/c1-19(2,3)25(4,5)24-17-11-12-20(13-17,15-21)18(22)23-14-16-9-7-6-8-10-16/h6-10,17,21H,11-15H2,1-5H3/q+1/t17-,20-/m0/s1
InChIKeyLHFDUCPSPKMKFX-PXNSSMCTSA-N
MW366.55 g/mol
LogP3.88
Rot. Bonds5

About benzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate

benzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate (PubChem CID 54275960) has the molecular formula C19H32NO4Si+ and a molecular weight of 366.55 g/mol. Its IUPAC name is benzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
PubChem CID54275960
Molecular FormulaC19H32NO4Si+
Molecular Weight366.55 g/mol
Exact Mass366.21
IUPAC Namebenzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[N@+](CO)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H32NO4Si/c1-19(2,3)25(4,5)24-17-11-12-20(13-17,15-21)18(22)23-14-16-9-7-6-8-10-16/h6-10,17,21H,11-15H2,1-5H3/q+1/t17-,20-/m0/s1
InChIKeyLHFDUCPSPKMKFX-PXNSSMCTSA-N
XLogP3.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.88
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

(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
(R)-(-)-1-CBZ-3-pyrrolidinol
CID 11183628
Benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 14771966
3-Hexyl-5-phenyl-1,3-oxazolidin-2-one
CID 45113361
benzyl (4S,5S)-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 70307052
3-Butyl-5-phenyl-1,3-oxazolidin-2-one
CID 13515999
Benzyl 2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 85248335
benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 134834963
(3R,4R)-Benzyl 3,4-dihydroxypyrrolidine-1-carboxylate
CID 10331712
Benzyl 2,3-dihydroxypyrrolidine-1-carboxylate
CID 11075455
1-Pyrrolidinecarboxylic acid, 3,4-dihydroxy-, phenylmethyl ester, cis-
CID 14771965

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of benzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate (CID 54275960) is benzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for benzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for benzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@H]1CC[N@+](CO)(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate?
The InChIKey is LHFDUCPSPKMKFX-PXNSSMCTSA-N. The full InChI is InChI=1S/C19H32NO4Si/c1-19(2,3)25(4,5)24-17-11-12-20(13-17,15-21)18(22)23-14-16-9-7-6-8-10-16/h6-10,17,21H,11-15H2,1-5H3/q+1/t17-,20-/m0/s1.
What are the key properties of benzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate?
benzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate has a molecular weight of 366.55 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 54275960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).