tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate

C29H49NO3Si — CID 57413410

IUPACtert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate
SMILESCCCCC[C@@H](C[C@@H]1CC[C@H](C/C=C/[Si](C)(C)C)N1C(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C29H49NO3Si/c1-8-9-11-18-27(32-23-24-15-12-10-13-16-24)22-26-20-19-25(17-14-21-34(5,6)7)30(26)28(31)33-29(2,3)4/h10,12-16,21,25-27H,8-9,11,17-20,22-23H2,1-7H3/b21-14+/t25-,26-,27-/m0/s1
InChIKeyVYZNOGNCYJWXES-FHFCLKOZSA-N
MW487.80 g/mol
LogP8.13
Rot. Bonds12

About tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate (PubChem CID 57413410) has the molecular formula C29H49NO3Si and a molecular weight of 487.80 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate
PubChem CID57413410
Molecular FormulaC29H49NO3Si
Molecular Weight487.80 g/mol
Exact Mass487.35
IUPAC Nametert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate
SMILESCCCCC[C@@H](C[C@@H]1CC[C@H](C/C=C/[Si](C)(C)C)N1C(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C29H49NO3Si/c1-8-9-11-18-27(32-23-24-15-12-10-13-16-24)22-26-20-19-25(17-14-21-34(5,6)7)30(26)28(31)33-29(2,3)4/h10,12-16,21,25-27H,8-9,11,17-20,22-23H2,1-7H3/b21-14+/t25-,26-,27-/m0/s1
InChIKeyVYZNOGNCYJWXES-FHFCLKOZSA-N
XLogP8.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.80
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
Ephedroxane
CID 161171
tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980
(4S,5S)-3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 177727
1,2-Dimethyl-3-phenylpyrrolidin-3-yl diethylcarbamate
CID 58447
8-[3-(Benzyloxy)propyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70787813
3-Propyl-5-phenyloxazolidin-2-one
CID 11367734
1-phenylethyl N,N-di(propan-2-yl)carbamate
CID 14784038
3-Ethyl-5-phenyloxazolidin-2-one
CID 23043253
3-Hexyl-5-phenyl-1,3-oxazolidin-2-one
CID 45113361
benzyl (2S)-2-(1-fluoroethenyl)pyrrolidine-1-carboxylate
CID 15284828
benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate
CID 134862743

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate (CID 57413410) is tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate is CCCCC[C@@H](C[C@@H]1CC[C@H](C/C=C/[Si](C)(C)C)N1C(=O)OC(C)(C)C)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate?
The InChIKey is VYZNOGNCYJWXES-FHFCLKOZSA-N. The full InChI is InChI=1S/C29H49NO3Si/c1-8-9-11-18-27(32-23-24-15-12-10-13-16-24)22-26-20-19-25(17-14-21-34(5,6)7)30(26)28(31)33-29(2,3)4/h10,12-16,21,25-27H,8-9,11,17-20,22-23H2,1-7H3/b21-14+/t25-,26-,27-/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate has a molecular weight of 487.80 g/mol, XLogP of 8.13, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57413410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).