tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate

C35H51NO4Si — CID 11577816

IUPACtert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CCC[C@@]1(CCC/C=C/C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H51NO4Si/c1-28(27-39-41(34(5,6)7,29-19-12-10-13-20-29)30-21-14-11-15-22-30)31-23-18-25-35(31,24-16-8-9-17-26-37)36-32(38)40-33(2,3)4/h9-15,17,19-22,26,28,31H,8,16,18,23-25,27H2,1-7H3,(H,36,38)/b17-9+/t28-,31+,35+/m0/s1
InChIKeyLCTIIOZSOWIZPQ-NNMQNHQASA-N
MW577.88 g/mol
LogP7.19
Rot. Bonds12

About tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate

tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate (PubChem CID 11577816) has the molecular formula C35H51NO4Si and a molecular weight of 577.88 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate
PubChem CID11577816
Molecular FormulaC35H51NO4Si
Molecular Weight577.88 g/mol
Exact Mass577.36
IUPAC Nametert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CCC[C@@]1(CCC/C=C/C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H51NO4Si/c1-28(27-39-41(34(5,6)7,29-19-12-10-13-20-29)30-21-14-11-15-22-30)31-23-18-25-35(31,24-16-8-9-17-26-37)36-32(38)40-33(2,3)4/h9-15,17,19-22,26,28,31H,8,16,18,23-25,27H2,1-7H3,(H,36,38)/b17-9+/t28-,31+,35+/m0/s1
InChIKeyLCTIIOZSOWIZPQ-NNMQNHQASA-N
XLogP7.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.88
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentyl]propan-2-yl]carbamate
CID 161390684
tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-prop-2-enylcyclopentyl]carbamate
CID 10973368
methyl (Z)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate
CID 11072118
methyl (E)-6-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]hex-2-enoate
CID 11399304
ethyl (2E,4E)-8-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-methylocta-2,4-dienoate
CID 11527565
tert-butyl N-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-pent-4-enylcyclopentyl]carbamate
CID 11671194
tert-butyl N-[(1R,2S)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-prop-2-enylcyclopentyl]carbamate
CID 42631456
ethyl (2E,4E)-8-[(1R,2R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-methylocta-2,4-dienoate
CID 102020820
tert-butyl N-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate
CID 177428999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate (CID 11577816) is tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate is C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CCC[C@@]1(CCC/C=C/C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate?
The InChIKey is LCTIIOZSOWIZPQ-NNMQNHQASA-N. The full InChI is InChI=1S/C35H51NO4Si/c1-28(27-39-41(34(5,6)7,29-19-12-10-13-20-29)30-21-14-11-15-22-30)31-23-18-25-35(31,24-16-8-9-17-26-37)36-32(38)40-33(2,3)4/h9-15,17,19-22,26,28,31H,8,16,18,23-25,27H2,1-7H3,(H,36,38)/b17-9+/t28-,31+,35+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate?
tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate has a molecular weight of 577.88 g/mol, XLogP of 7.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(E)-6-oxohex-4-enyl]cyclopentyl]carbamate is sourced from PubChem (CID 11577816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).