tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate

C24H37NO5Si — CID 135011958

IUPACtert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]([C@@H](OCc1ccccc1)C(=O)O[Si](C)(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H37NO5Si/c1-8-19(20-15-12-16-25(20)23(27)29-24(2,3)4)21(22(26)30-31(5,6)7)28-17-18-13-10-9-11-14-18/h8-11,13-14,19-21H,1,12,15-17H2,2-7H3/t19-,20+,21-/m1/s1
InChIKeyNCOJFQSOXYQSQB-QHAWAJNXSA-N
MW447.65 g/mol
LogP5.15
Rot. Bonds8

About tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate (PubChem CID 135011958) has the molecular formula C24H37NO5Si and a molecular weight of 447.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate
PubChem CID135011958
Molecular FormulaC24H37NO5Si
Molecular Weight447.65 g/mol
Exact Mass447.24
IUPAC Nametert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]([C@@H](OCc1ccccc1)C(=O)O[Si](C)(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H37NO5Si/c1-8-19(20-15-12-16-25(20)23(27)29-24(2,3)4)21(22(26)30-31(5,6)7)28-17-18-13-10-9-11-14-18/h8-11,13-14,19-21H,1,12,15-17H2,2-7H3/t19-,20+,21-/m1/s1
InChIKeyNCOJFQSOXYQSQB-QHAWAJNXSA-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 (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate
CID 44523470
B5167
CID 207090
3-Benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 12162212
Dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate
CID 14122096
2-(1-Methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate
CID 44522605
(2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid
CID 11327197
tert-butyl (2S)-2-[(E)-3-(2-phenylmethoxyacetyl)oxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 11810891
tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate
CID 57413410
Tert-butyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 76769949
(4S)-3-[(2R)-3-phenylmethoxy-2-triethylsilyloxypropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101069820
acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury
CID 135013651
1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate
CID 135030544

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate (CID 135011958) is tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate is C=C[C@@H]([C@@H](OCc1ccccc1)C(=O)O[Si](C)(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is NCOJFQSOXYQSQB-QHAWAJNXSA-N. The full InChI is InChI=1S/C24H37NO5Si/c1-8-19(20-15-12-16-25(20)23(27)29-24(2,3)4)21(22(26)30-31(5,6)7)28-17-18-13-10-9-11-14-18/h8-11,13-14,19-21H,1,12,15-17H2,2-7H3/t19-,20+,21-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-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 tert-butyl (2S)-2-[(3R,4R)-5-oxo-4-phenylmethoxy-5-trimethylsilyloxypent-1-en-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135011958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).