[(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate

C30H50N2O3Si — CID 11785616

IUPAC[(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate
SMILESC=C(C)[C@H]1CN(Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1/C=C\OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C30H50N2O3Si/c1-22(2)27-20-31(19-25-15-13-12-14-16-25)28(21-35-36(10,11)30(7,8)9)26(27)17-18-34-29(33)32(23(3)4)24(5)6/h12-18,23-24,26-28H,1,19-21H2,2-11H3/b18-17-/t26-,27+,28+/m0/s1
InChIKeyCRHCBCRKFUTMOT-SWBNEQPTSA-N
MW514.83 g/mol
LogP7.47
Rot. Bonds10

About [(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate

[(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate (PubChem CID 11785616) has the molecular formula C30H50N2O3Si and a molecular weight of 514.83 g/mol. Its IUPAC name is [(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate
PubChem CID11785616
Molecular FormulaC30H50N2O3Si
Molecular Weight514.83 g/mol
Exact Mass514.36
IUPAC Name[(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate
SMILESC=C(C)[C@H]1CN(Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1/C=C\OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C30H50N2O3Si/c1-22(2)27-20-31(19-25-15-13-12-14-16-25)28(21-35-36(10,11)30(7,8)9)26(27)17-18-34-29(33)32(23(3)4)24(5)6/h12-18,23-24,26-28H,1,19-21H2,2-11H3/b18-17-/t26-,27+,28+/m0/s1
InChIKeyCRHCBCRKFUTMOT-SWBNEQPTSA-N
XLogP7.47
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.83
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-tert-butyl 4-(tert-butyldimethylsilyloxy)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66684243
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66689020
(4R)-tert-butyl 4-((tert-butyldimethylsilyl)oxy)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 89618627
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 173560219
[(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10648595
(4S)-3-[(3R,4S)-2-methyl-4-trimethylsilylhex-5-en-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 10991179
(4R)-4-phenyl-3-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidin-2-one
CID 11152096
(4R)-4-phenyl-3-[(1S)-1-trimethylsilyloxypropyl]-1,3-oxazolidin-2-one
CID 11437831
[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-3,7-dimethylocta-1,2-dienyl] N,N-di(propan-2-yl)carbamate
CID 12103454
[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-3,7-dimethyl-1-trimethylsilylocta-1,2-dienyl] N,N-di(propan-2-yl)carbamate
CID 12103455
(4S)-4-phenyl-3-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidin-2-one
CID 44196423
(4S)-4-benzyl-3-[(1E,3Z)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpenta-1,3-dienyl]-1,3-oxazolidin-2-one
CID 57341166

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate (CID 11785616) is [(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate is C=C(C)[C@H]1CN(Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1/C=C\OC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is CRHCBCRKFUTMOT-SWBNEQPTSA-N. The full InChI is InChI=1S/C30H50N2O3Si/c1-22(2)27-20-31(19-25-15-13-12-14-16-25)28(21-35-36(10,11)30(7,8)9)26(27)17-18-34-29(33)32(23(3)4)24(5)6/h12-18,23-24,26-28H,1,19-21H2,2-11H3/b18-17-/t26-,27+,28+/m0/s1.
What are the key properties of [(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate?
[(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 514.83 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[(2S,3R,4S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]ethenyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 11785616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).