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

C23H34N2O6Si — CID 90295522

IUPAC(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCO[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)N32)C(=O)C1
InChIInChI=1S/C23H34N2O6Si/c1-23(2,3)32(5,6)30-14-20-18-13-29-19-11-15(7-8-17(19)25(18)22(27)31-20)24-10-9-16(28-4)12-21(24)26/h7-8,11,16,18,20H,9-10,12-14H2,1-6H3/t16-,18+,20+/m1/s1
InChIKeyCKWVVQDDAJJICL-KPFFTGBYSA-N
MW462.62 g/mol
LogP3.94
Rot. Bonds5

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

(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 90295522) has the molecular formula C23H34N2O6Si and a molecular weight of 462.62 g/mol. Its IUPAC name is (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID90295522
Molecular FormulaC23H34N2O6Si
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCO[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)N32)C(=O)C1
InChIInChI=1S/C23H34N2O6Si/c1-23(2,3)32(5,6)30-14-20-18-13-29-19-11-15(7-8-17(19)25(18)22(27)31-20)24-10-9-16(28-4)12-21(24)26/h7-8,11,16,18,20H,9-10,12-14H2,1-6H3/t16-,18+,20+/m1/s1
InChIKeyCKWVVQDDAJJICL-KPFFTGBYSA-N
XLogP3.94
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.94
H-Bond Donors ≤ 50
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)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 90295522) is (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is CO[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)N32)C(=O)C1.
What is the InChIKey of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is CKWVVQDDAJJICL-KPFFTGBYSA-N. The full InChI is InChI=1S/C23H34N2O6Si/c1-23(2,3)32(5,6)30-14-20-18-13-29-19-11-15(7-8-17(19)25(18)22(27)31-20)24-10-9-16(28-4)12-21(24)26/h7-8,11,16,18,20H,9-10,12-14H2,1-6H3/t16-,18+,20+/m1/s1.
What are the key properties of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 462.62 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 90295522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).