(3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C32H36N2O6Si — CID 90295582

IUPAC(3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCC(C)(C)[Si](O[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)C(=O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H36N2O6Si/c1-32(2,3)41(24-10-6-4-7-11-24,25-12-8-5-9-13-25)40-23-16-17-33(30(36)19-23)22-14-15-26-28(18-22)38-21-27-29(20-35)39-31(37)34(26)27/h4-15,18,23,27,29,35H,16-17,19-21H2,1-3H3/t23-,27+,29+/m1/s1
InChIKeyZFFSSOJXXOMRLT-OVTKCHPXSA-N
MW572.73 g/mol
LogP3.84
Rot. Bonds6

About (3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 90295582) has the molecular formula C32H36N2O6Si and a molecular weight of 572.73 g/mol. Its IUPAC name is (3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID90295582
Molecular FormulaC32H36N2O6Si
Molecular Weight572.73 g/mol
Exact Mass572.23
IUPAC Name(3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCC(C)(C)[Si](O[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)C(=O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H36N2O6Si/c1-32(2,3)41(24-10-6-4-7-11-24,25-12-8-5-9-13-25)40-23-16-17-33(30(36)19-23)22-14-15-26-28(18-22)38-21-27-29(20-35)39-31(37)34(26)27/h4-15,18,23,27,29,35H,16-17,19-21H2,1-3H3/t23-,27+,29+/m1/s1
InChIKeyZFFSSOJXXOMRLT-OVTKCHPXSA-N
XLogP3.84
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.73
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 90295582) is (3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is CC(C)(C)[Si](O[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)C(=O)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is ZFFSSOJXXOMRLT-OVTKCHPXSA-N. The full InChI is InChI=1S/C32H36N2O6Si/c1-32(2,3)41(24-10-6-4-7-11-24,25-12-8-5-9-13-25)40-23-16-17-33(30(36)19-23)22-14-15-26-28(18-22)38-21-27-29(20-35)39-31(37)34(26)27/h4-15,18,23,27,29,35H,16-17,19-21H2,1-3H3/t23-,27+,29+/m1/s1.
What are the key properties of (3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 572.73 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 90295582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).