(3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione

C13H13NO3 — CID 102189345

IUPAC(3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione
SMILESO=C1/C=C\C(=O)OC[C@H](Cc2ccccc2)N1
InChIInChI=1S/C13H13NO3/c15-12-6-7-13(16)17-9-11(14-12)8-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,14,15)/b7-6-/t11-/m0/s1
InChIKeyVLWMJUQNUFCKCX-ZADCQDASSA-N
MW231.25 g/mol
LogP0.83
Rot. Bonds2

About (3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione

(3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione (PubChem CID 102189345) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione.

Molecular Properties

Compound Name(3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione
PubChem CID102189345
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione
SMILESO=C1/C=C\C(=O)OC[C@H](Cc2ccccc2)N1
InChIInChI=1S/C13H13NO3/c15-12-6-7-13(16)17-9-11(14-12)8-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,14,15)/b7-6-/t11-/m0/s1
InChIKeyVLWMJUQNUFCKCX-ZADCQDASSA-N
XLogP0.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

lithium (4S)-4-benzyl-1,3-oxazolidin-2-one
CID 21353540
2-benzyl-1,2,3,4-tetrahydroazepin-7-one
CID 18800636
4-[(4-phenylphenyl)methyl]-1,3-oxazolidin-2-one
CID 170381802
(3R)-3-benzyl-3,4-dihydro-2H-1,4-benzoxazine
CID 11195468
(5S,15R)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
CID 21457258
4-benzyl-1,3-oxazolidine
CID 22719793
(4R)-4-benzyl-5,5-dideuterio-1,3-oxazolidin-2-one
CID 102157327
(5R)-5-benzylpyrrolidin-2-one
CID 740530
5-[(4-hydroxyphenyl)methyl]morpholine-2,3-dione
CID 21335894
(4R)-4-benzyl-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one
CID 97102711
4-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-one
CID 175523266
3-benzylpyrazolidine
CID 138058728

Frequently Asked Questions

What is the IUPAC name of (3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione?
The IUPAC name of (3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione (CID 102189345) is (3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione.
What is the SMILES notation for (3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione?
The canonical SMILES for (3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione is O=C1/C=C\C(=O)OC[C@H](Cc2ccccc2)N1.
What is the InChIKey of (3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione?
The InChIKey is VLWMJUQNUFCKCX-ZADCQDASSA-N. The full InChI is InChI=1S/C13H13NO3/c15-12-6-7-13(16)17-9-11(14-12)8-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,14,15)/b7-6-/t11-/m0/s1.
What are the key properties of (3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione?
(3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione has a molecular weight of 231.25 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione is sourced from PubChem (CID 102189345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).