tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate

C22H34N2O3Si — CID 100985152

IUPACtert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@H](C#C[Si](C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C22H34N2O3Si/c1-22(2,3)27-21(25)23-15-10-13-19(23)20(14-16-28(4,5)6)24(26)17-18-11-8-7-9-12-18/h7-9,11-12,19-20,26H,10,13,15,17H2,1-6H3/t19-,20-/m0/s1
InChIKeyMZQUSGBQAVWVCB-PMACEKPBSA-N
MW402.61 g/mol
LogP4.53
Rot. Bonds4

About tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate (PubChem CID 100985152) has the molecular formula C22H34N2O3Si and a molecular weight of 402.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate
PubChem CID100985152
Molecular FormulaC22H34N2O3Si
Molecular Weight402.61 g/mol
Exact Mass402.23
IUPAC Nametert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@H](C#C[Si](C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C22H34N2O3Si/c1-22(2,3)27-21(25)23-15-10-13-19(23)20(14-16-28(4,5)6)24(26)17-18-11-8-7-9-12-18/h7-9,11-12,19-20,26H,10,13,15,17H2,1-6H3/t19-,20-/m0/s1
InChIKeyMZQUSGBQAVWVCB-PMACEKPBSA-N
XLogP4.53
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate
CID 88041450
1-benzyl-3-(N-BOC-N-(2-fluoroethyl)amino)pyrrolidine
CID 19691421
tert-butyl (4S)-2-(3-fluorophenyl)-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pyrrolidine-1-carboxylate
CID 66694402
tert-butyl (3S,4S)-3-[benzyl(methyl)amino]-4-fluoropyrrolidine-1-carboxylate
CID 168260771
tert-butyl (3R,4R)-3-[benzyl(methyl)amino]-4-fluoropyrrolidine-1-carboxylate
CID 168260956
tert-butyl (2S,3R)-3-[benzyl(methyl)amino]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 172577655
tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate
CID 172836651
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(3-fluoropropyl)carbamate
CID 172836652
tert-butyl N-[(1R)-2-[(3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pyrrolidin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylcarbamate
CID 173567164
tert-butyl (4S)-2-(2,5-difluorophenyl)-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]pyrrolidine-1-carboxylate
CID 173675980
tert-butyl N-benzyl-N-[(Z)-2-trimethylsilylbut-2-enyl]carbamate
CID 10568676
tert-butyl (4R)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10646397

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate (CID 100985152) is tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1[C@H](C#C[Si](C)(C)C)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate?
The InChIKey is MZQUSGBQAVWVCB-PMACEKPBSA-N. The full InChI is InChI=1S/C22H34N2O3Si/c1-22(2,3)27-21(25)23-15-10-13-19(23)20(14-16-28(4,5)6)24(26)17-18-11-8-7-9-12-18/h7-9,11-12,19-20,26H,10,13,15,17H2,1-6H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate has a molecular weight of 402.61 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 100985152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).