benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate

C29H37N3O7Si — CID 90295543

IUPACbenzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)N2c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4=O)cc3OC[C@@H]12
InChIInChI=1S/C29H37N3O7Si/c1-29(2,3)40(4,5)38-19-25-23-18-36-24-15-21(11-12-22(24)32(23)28(35)39-25)31-14-13-30(16-26(31)33)27(34)37-17-20-9-7-6-8-10-20/h6-12,15,23,25H,13-14,16-19H2,1-5H3/t23-,25-/m0/s1
InChIKeyIAKMPDBBVYUAPQ-ZCYQVOJMSA-N
MW567.72 g/mol
LogP4.78
Rot. Bonds6

About benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate

benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate (PubChem CID 90295543) has the molecular formula C29H37N3O7Si and a molecular weight of 567.72 g/mol. Its IUPAC name is benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate
PubChem CID90295543
Molecular FormulaC29H37N3O7Si
Molecular Weight567.72 g/mol
Exact Mass567.24
IUPAC Namebenzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)N2c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4=O)cc3OC[C@@H]12
InChIInChI=1S/C29H37N3O7Si/c1-29(2,3)40(4,5)38-19-25-23-18-36-24-15-21(11-12-22(24)32(23)28(35)39-25)31-14-13-30(16-26(31)33)27(34)37-17-20-9-7-6-8-10-20/h6-12,15,23,25H,13-14,16-19H2,1-5H3/t23-,25-/m0/s1
InChIKeyIAKMPDBBVYUAPQ-ZCYQVOJMSA-N
XLogP4.78
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate (CID 90295543) is benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate is CC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)N2c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4=O)cc3OC[C@@H]12.
What is the InChIKey of benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate?
The InChIKey is IAKMPDBBVYUAPQ-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H37N3O7Si/c1-29(2,3)40(4,5)38-19-25-23-18-36-24-15-21(11-12-22(24)32(23)28(35)39-25)31-14-13-30(16-26(31)33)27(34)37-17-20-9-7-6-8-10-20/h6-12,15,23,25H,13-14,16-19H2,1-5H3/t23-,25-/m0/s1.
What are the key properties of benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate?
benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate has a molecular weight of 567.72 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 90295543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).