benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate

C24H37NO5Si — CID 10551415

IUPACbenzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
SMILESC=CCC(C(=O)OC)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H37NO5Si/c1-8-12-19(22(26)28-5)21-20(30-31(6,7)24(2,3)4)15-16-25(21)23(27)29-17-18-13-10-9-11-14-18/h8-11,13-14,19-21H,1,12,15-17H2,2-7H3/t19?,20-,21+/m0/s1
InChIKeyDUWBOVWUGUZKBS-GJGLBJJNSA-N
MW447.65 g/mol
LogP5.15
Rot. Bonds8

About benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate

benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate (PubChem CID 10551415) has the molecular formula C24H37NO5Si and a molecular weight of 447.65 g/mol. Its IUPAC name is benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
PubChem CID10551415
Molecular FormulaC24H37NO5Si
Molecular Weight447.65 g/mol
Exact Mass447.24
IUPAC Namebenzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
SMILESC=CCC(C(=O)OC)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H37NO5Si/c1-8-12-19(22(26)28-5)21-20(30-31(6,7)24(2,3)4)15-16-25(21)23(27)29-17-18-13-10-9-11-14-18/h8-11,13-14,19-21H,1,12,15-17H2,2-7H3/t19?,20-,21+/m0/s1
InChIKeyDUWBOVWUGUZKBS-GJGLBJJNSA-N
XLogP5.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 57105116
(2R)-2-[(2S,3S)-3-amino-1-phenylmethoxycarbonylpyrrolidin-2-yl]pent-4-enoic acid
CID 140994860
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283580
dimethyl 2-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]propanedioate
CID 15671502
1-O-benzyl 2-O-methyl (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793123
2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 56849516
benzyl (3S,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3,4,4a,5,6,8a-hexahydro-2H-quinoline-1-carboxylate
CID 53375564
benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 135013795
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554
benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86708513

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate (CID 10551415) is benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate is C=CCC(C(=O)OC)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is DUWBOVWUGUZKBS-GJGLBJJNSA-N. The full InChI is InChI=1S/C24H37NO5Si/c1-8-12-19(22(26)28-5)21-20(30-31(6,7)24(2,3)4)15-16-25(21)23(27)29-17-18-13-10-9-11-14-18/h8-11,13-14,19-21H,1,12,15-17H2,2-7H3/t19?,20-,21+/m0/s1.
What are the key properties of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate?
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 447.65 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-methoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10551415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).