tert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate

C32H40N2O4Si — CID 134852376

IUPACtert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccccc2)C1=O
InChIInChI=1S/C32H40N2O4Si/c1-31(2,3)38-30(36)33-27-22-34(29(27)35)28(24-16-10-7-11-17-24)23-37-39(32(4,5)6,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-28H,22-23H2,1-6H3,(H,33,36)/t27-,28+/m0/s1
InChIKeyDNNOUDBIARRIMV-WUFINQPMSA-N
MW544.77 g/mol
LogP5.04
Rot. Bonds8

About tert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate (PubChem CID 134852376) has the molecular formula C32H40N2O4Si and a molecular weight of 544.77 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate
PubChem CID134852376
Molecular FormulaC32H40N2O4Si
Molecular Weight544.77 g/mol
Exact Mass544.28
IUPAC Nametert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccccc2)C1=O
InChIInChI=1S/C32H40N2O4Si/c1-31(2,3)38-30(36)33-27-22-34(29(27)35)28(24-16-10-7-11-17-24)23-37-39(32(4,5)6,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-28H,22-23H2,1-6H3,(H,33,36)/t27-,28+/m0/s1
InChIKeyDNNOUDBIARRIMV-WUFINQPMSA-N
XLogP5.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate (CID 134852376) is tert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate?
The InChIKey is DNNOUDBIARRIMV-WUFINQPMSA-N. The full InChI is InChI=1S/C32H40N2O4Si/c1-31(2,3)38-30(36)33-27-22-34(29(27)35)28(24-16-10-7-11-17-24)23-37-39(32(4,5)6,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-28H,22-23H2,1-6H3,(H,33,36)/t27-,28+/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate has a molecular weight of 544.77 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]-2-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 134852376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).