(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one

C21H25NO3Si — CID 10808994

IUPAC(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one
SMILESCC(C)(C)[Si](OC[C@H]1OC(=O)N2C[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO3Si/c1-21(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-15-19-18-14-22(18)20(23)25-19/h4-13,18-19H,14-15H2,1-3H3/t18-,19-,22?/m1/s1
InChIKeyBSESSNWHJXZIDW-IERKJGKXSA-N
MW367.52 g/mol
LogP2.77
Rot. Bonds5

About (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one

(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one (PubChem CID 10808994) has the molecular formula C21H25NO3Si and a molecular weight of 367.52 g/mol. Its IUPAC name is (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one
PubChem CID10808994
Molecular FormulaC21H25NO3Si
Molecular Weight367.52 g/mol
Exact Mass367.16
IUPAC Name(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one
SMILESCC(C)(C)[Si](OC[C@H]1OC(=O)N2C[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO3Si/c1-21(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-15-19-18-14-22(18)20(23)25-19/h4-13,18-19H,14-15H2,1-3H3/t18-,19-,22?/m1/s1
InChIKeyBSESSNWHJXZIDW-IERKJGKXSA-N
XLogP2.77
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one
CID 134926671
(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-1,3-oxazolidin-2-one
CID 58756451
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholine-4-carboxylate
CID 66723610
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholine-4-carboxylate
CID 66723611
Butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate
CID 68296873
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholine-4-carboxylate
CID 140575289
tert-butyl 4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate
CID 163277459
tert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate
CID 163277754
tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate
CID 163277976
Tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate
CID 164848056
tert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate
CID 169076035
tert-butyl (2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-ethylpyrrolidine-1-carboxylate
CID 172577632

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one (CID 10808994) is (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one is CC(C)(C)[Si](OC[C@H]1OC(=O)N2C[C@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is BSESSNWHJXZIDW-IERKJGKXSA-N. The full InChI is InChI=1S/C21H25NO3Si/c1-21(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-15-19-18-14-22(18)20(23)25-19/h4-13,18-19H,14-15H2,1-3H3/t18-,19-,22?/m1/s1.
What are the key properties of (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one?
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 367.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-1-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 10808994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).