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

C32H65NO5Si — CID 90131790

IUPACbutyl N-[(1S)-2-[tert-butyl(dimethyl)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](C)(C)C(C)(C)C)NC(=O)OCCCC
InChIInChI=1S/C32H65NO5Si/c1-10-12-14-15-16-17-18-19-20-21-22-23-24-28-29(38-32(6,7)37-28)27(33-30(34)35-25-13-11-2)26-36-39(8,9)31(3,4)5/h27-29H,10-26H2,1-9H3,(H,33,34)/t27-,28+,29-/m0/s1
InChIKeySNPNZZAWOSMJHN-NHKHRBQYSA-N
MW571.96 g/mol
LogP9.51
Rot. Bonds21

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

butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate (PubChem CID 90131790) has the molecular formula C32H65NO5Si and a molecular weight of 571.96 g/mol. Its IUPAC name is butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate
PubChem CID90131790
Molecular FormulaC32H65NO5Si
Molecular Weight571.96 g/mol
Exact Mass571.46
IUPAC Namebutyl N-[(1S)-2-[tert-butyl(dimethyl)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](C)(C)C(C)(C)C)NC(=O)OCCCC
InChIInChI=1S/C32H65NO5Si/c1-10-12-14-15-16-17-18-19-20-21-22-23-24-28-29(38-32(6,7)37-28)27(33-30(34)35-25-13-11-2)26-36-39(8,9)31(3,4)5/h27-29H,10-26H2,1-9H3,(H,33,34)/t27-,28+,29-/m0/s1
InChIKeySNPNZZAWOSMJHN-NHKHRBQYSA-N
XLogP9.51
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.96
LogP ≤ 59.51
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 butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The IUPAC name of butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate (CID 90131790) is butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate.
What is the SMILES notation for butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The canonical SMILES for butyl N-[(1S)-2-[tert-butyl(dimethyl)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](C)(C)C(C)(C)C)NC(=O)OCCCC.
What is the InChIKey of butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The InChIKey is SNPNZZAWOSMJHN-NHKHRBQYSA-N. The full InChI is InChI=1S/C32H65NO5Si/c1-10-12-14-15-16-17-18-19-20-21-22-23-24-28-29(38-32(6,7)37-28)27(33-30(34)35-25-13-11-2)26-36-39(8,9)31(3,4)5/h27-29H,10-26H2,1-9H3,(H,33,34)/t27-,28+,29-/m0/s1.
What are the key properties of butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate?
butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate has a molecular weight of 571.96 g/mol, XLogP of 9.51, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate is sourced from PubChem (CID 90131790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).