(2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one

C15H19NO3 — CID 12777365

IUPAC(2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one
SMILESCCOc1ccccc1[C@@H]1NC(=O)[C@@H]2CCC[C@@H]2O1
InChIInChI=1S/C15H19NO3/c1-2-18-12-8-4-3-6-11(12)15-16-14(17)10-7-5-9-13(10)19-15/h3-4,6,8,10,13,15H,2,5,7,9H2,1H3,(H,16,17)/t10-,13+,15-/m1/s1
InChIKeyKNHBOLZPDVXZNY-RIEGTJTDSA-N
MW261.32 g/mol
LogP2.40
Rot. Bonds3

About (2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one

(2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one (PubChem CID 12777365) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one.

Molecular Properties

Compound Name(2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one
PubChem CID12777365
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one
SMILESCCOc1ccccc1[C@@H]1NC(=O)[C@@H]2CCC[C@@H]2O1
InChIInChI=1S/C15H19NO3/c1-2-18-12-8-4-3-6-11(12)15-16-14(17)10-7-5-9-13(10)19-15/h3-4,6,8,10,13,15H,2,5,7,9H2,1H3,(H,16,17)/t10-,13+,15-/m1/s1
InChIKeyKNHBOLZPDVXZNY-RIEGTJTDSA-N
XLogP2.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one?
The IUPAC name of (2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one (CID 12777365) is (2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one.
What is the SMILES notation for (2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one?
The canonical SMILES for (2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one is CCOc1ccccc1[C@@H]1NC(=O)[C@@H]2CCC[C@@H]2O1.
What is the InChIKey of (2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one?
The InChIKey is KNHBOLZPDVXZNY-RIEGTJTDSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-18-12-8-4-3-6-11(12)15-16-14(17)10-7-5-9-13(10)19-15/h3-4,6,8,10,13,15H,2,5,7,9H2,1H3,(H,16,17)/t10-,13+,15-/m1/s1.
What are the key properties of (2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one?
(2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one has a molecular weight of 261.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one is sourced from PubChem (CID 12777365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).