methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate

C25H32ClNO4Si — CID 169041374

IUPACmethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CC(=O)CCl)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1
InChIInChI=1S/C25H32ClNO4Si/c1-24(2,3)32(21-11-7-5-8-12-21,22-13-9-6-10-14-22)31-20-16-25(27-18-20,23(29)30-4)15-19(28)17-26/h5-14,20,27H,15-18H2,1-4H3/t20-,25+/m0/s1
InChIKeyWQNDDRCXHVHCBW-NBGIEHNGSA-N
MW474.07 g/mol
LogP3.03
Rot. Bonds8

About methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate (PubChem CID 169041374) has the molecular formula C25H32ClNO4Si and a molecular weight of 474.07 g/mol. Its IUPAC name is methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate
PubChem CID169041374
Molecular FormulaC25H32ClNO4Si
Molecular Weight474.07 g/mol
Exact Mass473.18
IUPAC Namemethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CC(=O)CCl)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1
InChIInChI=1S/C25H32ClNO4Si/c1-24(2,3)32(21-11-7-5-8-12-21,22-13-9-6-10-14-22)31-20-16-25(27-18-20,23(29)30-4)15-19(28)17-26/h5-14,20,27H,15-18H2,1-4H3/t20-,25+/m0/s1
InChIKeyWQNDDRCXHVHCBW-NBGIEHNGSA-N
XLogP3.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.07
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloroethanone
CID 88611275
methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
CID 11625671
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 71317354
ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate
CID 11705236
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylic acid
CID 174057201
1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 162424135
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate
CID 23625577
tert-butyl-diphenyl-[(3R)-pyrrolidin-3-yl]oxysilane
CID 58393504

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate (CID 169041374) is methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate is COC(=O)[C@@]1(CC(=O)CCl)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1.
What is the InChIKey of methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate?
The InChIKey is WQNDDRCXHVHCBW-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H32ClNO4Si/c1-24(2,3)32(21-11-7-5-8-12-21,22-13-9-6-10-14-22)31-20-16-25(27-18-20,23(29)30-4)15-19(28)17-26/h5-14,20,27H,15-18H2,1-4H3/t20-,25+/m0/s1.
What are the key properties of methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate has a molecular weight of 474.07 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 169041374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).