benzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate

C25H45NO4Si2 — CID 134852477

IUPACbenzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H45NO4Si2/c1-12-22(30-32(10,11)25(5,6)7)21(19-29-31(8,9)24(2,3)4)26-23(27)28-18-20-16-14-13-15-17-20/h12-17,21-22H,1,18-19H2,2-11H3,(H,26,27)/t21-,22-/m0/s1
InChIKeyNSZDHVPCFUUKNN-VXKWHMMOSA-N
MW479.81 g/mol
LogP6.88
Rot. Bonds10

About benzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate

benzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate (PubChem CID 134852477) has the molecular formula C25H45NO4Si2 and a molecular weight of 479.81 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate
PubChem CID134852477
Molecular FormulaC25H45NO4Si2
Molecular Weight479.81 g/mol
Exact Mass479.29
IUPAC Namebenzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H45NO4Si2/c1-12-22(30-32(10,11)25(5,6)7)21(19-29-31(8,9)24(2,3)4)26-23(27)28-18-20-16-14-13-15-17-20/h12-17,21-22H,1,18-19H2,2-11H3,(H,26,27)/t21-,22-/m0/s1
InChIKeyNSZDHVPCFUUKNN-VXKWHMMOSA-N
XLogP6.88
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.81
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate (CID 134852477) is benzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate?
The InChIKey is NSZDHVPCFUUKNN-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H45NO4Si2/c1-12-22(30-32(10,11)25(5,6)7)21(19-29-31(8,9)24(2,3)4)26-23(27)28-18-20-16-14-13-15-17-20/h12-17,21-22H,1,18-19H2,2-11H3,(H,26,27)/t21-,22-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate?
benzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate has a molecular weight of 479.81 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]pent-4-en-2-yl]carbamate is sourced from PubChem (CID 134852477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).