tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate

C22H45NO4Si — CID 59280407

IUPACtert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate
SMILESCC(C)CCN(C(=O)OC(C)(C)C)[C@@H](CCCC=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H45NO4Si/c1-18(2)14-15-23(20(25)27-21(3,4)5)19(13-11-12-16-24)17-26-28(9,10)22(6,7)8/h16,18-19H,11-15,17H2,1-10H3/t19-/m0/s1
InChIKeyPMEIUXDHDQRWNK-IBGZPJMESA-N
MW415.69 g/mol
LogP6.03
Rot. Bonds11

About tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate

tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate (PubChem CID 59280407) has the molecular formula C22H45NO4Si and a molecular weight of 415.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate
PubChem CID59280407
Molecular FormulaC22H45NO4Si
Molecular Weight415.69 g/mol
Exact Mass415.31
IUPAC Nametert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate
SMILESCC(C)CCN(C(=O)OC(C)(C)C)[C@@H](CCCC=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H45NO4Si/c1-18(2)14-15-23(20(25)27-21(3,4)5)19(13-11-12-16-24)17-26-28(9,10)22(6,7)8/h16,18-19H,11-15,17H2,1-10H3/t19-/m0/s1
InChIKeyPMEIUXDHDQRWNK-IBGZPJMESA-N
XLogP6.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.69
LogP ≤ 56.03
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate (CID 59280407) is tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate is CC(C)CCN(C(=O)OC(C)(C)C)[C@@H](CCCC=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate?
The InChIKey is PMEIUXDHDQRWNK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H45NO4Si/c1-18(2)14-15-23(20(25)27-21(3,4)5)19(13-11-12-16-24)17-26-28(9,10)22(6,7)8/h16,18-19H,11-15,17H2,1-10H3/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate?
tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate has a molecular weight of 415.69 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 59280407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).