(4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione

C16H19NO3 — CID 13445150

IUPAC(4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione
SMILESO=C1O[C@H]2CCCC[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C16H19NO3/c18-15-13-8-4-5-9-14(13)20-16(19)17(15)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m1/s1
InChIKeyHVJAVTPTNMCIQY-KGLIPLIRSA-N
MW273.33 g/mol
LogP2.77
Rot. Bonds3

About (4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione

(4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione (PubChem CID 13445150) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione.

Molecular Properties

Compound Name(4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione
PubChem CID13445150
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione
SMILESO=C1O[C@H]2CCCC[C@H]2C(=O)N1CCc1ccccc1
InChIInChI=1S/C16H19NO3/c18-15-13-8-4-5-9-14(13)20-16(19)17(15)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m1/s1
InChIKeyHVJAVTPTNMCIQY-KGLIPLIRSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione?
The IUPAC name of (4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione (CID 13445150) is (4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione.
What is the SMILES notation for (4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione?
The canonical SMILES for (4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione is O=C1O[C@H]2CCCC[C@H]2C(=O)N1CCc1ccccc1.
What is the InChIKey of (4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione?
The InChIKey is HVJAVTPTNMCIQY-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15-13-8-4-5-9-14(13)20-16(19)17(15)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m1/s1.
What are the key properties of (4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione?
(4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione has a molecular weight of 273.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione is sourced from PubChem (CID 13445150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).