tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate

C42H69NO5Si — CID 90339369

IUPACtert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C42H69NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-27-32-37-38(47-42(8,9)46-37)36(43-39(44)48-40(2,3)4)33-45-49(41(5,6)7,34-28-23-21-24-29-34)35-30-25-22-26-31-35/h21-26,28-31,36-38H,10-20,27,32-33H2,1-9H3,(H,43,44)/t36-,37+,38-/m0/s1
InChIKeyZNXUSRYGCWETPG-VYSOZWTASA-N
MW696.10 g/mol
LogP10.07
Rot. Bonds20

About tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate (PubChem CID 90339369) has the molecular formula C42H69NO5Si and a molecular weight of 696.10 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate
PubChem CID90339369
Molecular FormulaC42H69NO5Si
Molecular Weight696.10 g/mol
Exact Mass695.49
IUPAC Nametert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C42H69NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-27-32-37-38(47-42(8,9)46-37)36(43-39(44)48-40(2,3)4)33-45-49(41(5,6)7,34-28-23-21-24-29-34)35-30-25-22-26-31-35/h21-26,28-31,36-38H,10-20,27,32-33H2,1-9H3,(H,43,44)/t36-,37+,38-/m0/s1
InChIKeyZNXUSRYGCWETPG-VYSOZWTASA-N
XLogP10.07
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.10
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate (CID 90339369) is tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate is CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The InChIKey is ZNXUSRYGCWETPG-VYSOZWTASA-N. The full InChI is InChI=1S/C42H69NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-27-32-37-38(47-42(8,9)46-37)36(43-39(44)48-40(2,3)4)33-45-49(41(5,6)7,34-28-23-21-24-29-34)35-30-25-22-26-31-35/h21-26,28-31,36-38H,10-20,27,32-33H2,1-9H3,(H,43,44)/t36-,37+,38-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate has a molecular weight of 696.10 g/mol, XLogP of 10.07, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate is sourced from PubChem (CID 90339369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).