benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C31H37NO3Si — CID 59396023

IUPACbenzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@H]2C[C@@H]2CN1C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37NO3Si/c1-31(2,3)36(28-15-9-5-10-16-28,29-17-11-6-12-18-29)35-23-27-20-25-19-26(25)21-32(27)30(33)34-22-24-13-7-4-8-14-24/h4-18,25-27H,19-23H2,1-3H3/t25-,26+,27-/m0/s1
InChIKeyUVXCXBVIKRVOAF-VJGNERBWSA-N
MW499.73 g/mol
LogP5.61
Rot. Bonds7

About benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59396023) has the molecular formula C31H37NO3Si and a molecular weight of 499.73 g/mol. Its IUPAC name is benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59396023
Molecular FormulaC31H37NO3Si
Molecular Weight499.73 g/mol
Exact Mass499.25
IUPAC Namebenzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@H]2C[C@@H]2CN1C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37NO3Si/c1-31(2,3)36(28-15-9-5-10-16-28,29-17-11-6-12-18-29)35-23-27-20-25-19-26(25)21-32(27)30(33)34-22-24-13-7-4-8-14-24/h4-18,25-27H,19-23H2,1-3H3/t25-,26+,27-/m0/s1
InChIKeyUVXCXBVIKRVOAF-VJGNERBWSA-N
XLogP5.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.73
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 69332987
1-O-benzyl 3-O-methyl (3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylpiperidine-1,3-dicarboxylate
CID 140831183
tert-butyl (2S,4S)-4-(aminomethyl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 140846318
(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 141362787
benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate
CID 101229168
tert-butyl (2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(dimethylamino)pyrrolidine-1-carboxylate
CID 139939732
1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
CID 11519560
benzyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11671123
benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10719847
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709
benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate
CID 142683565
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 140904839

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 59396023) is benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)[Si](OC[C@@H]1C[C@@H]2C[C@@H]2CN1C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is UVXCXBVIKRVOAF-VJGNERBWSA-N. The full InChI is InChI=1S/C31H37NO3Si/c1-31(2,3)36(28-15-9-5-10-16-28,29-17-11-6-12-18-29)35-23-27-20-25-19-26(25)21-32(27)30(33)34-22-24-13-7-4-8-14-24/h4-18,25-27H,19-23H2,1-3H3/t25-,26+,27-/m0/s1.
What are the key properties of benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 499.73 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59396023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).