benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate

C16H18N2O4 — CID 102407150

IUPACbenzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C/C=C\CC[C@@H]2COC(=O)N21
InChIInChI=1S/C16H18N2O4/c19-15(21-11-13-7-3-1-4-8-13)17-10-6-2-5-9-14-12-22-16(20)18(14)17/h1-4,6-8,14H,5,9-12H2/b6-2-/t14-/m1/s1
InChIKeySPGBYGIUUBQSRE-OKEUPSHZSA-N
MW302.33 g/mol
LogP2.71
Rot. Bonds2

About benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate

benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate (PubChem CID 102407150) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate
PubChem CID102407150
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namebenzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C/C=C\CC[C@@H]2COC(=O)N21
InChIInChI=1S/C16H18N2O4/c19-15(21-11-13-7-3-1-4-8-13)17-10-6-2-5-9-14-12-22-16(20)18(14)17/h1-4,6-8,14H,5,9-12H2/b6-2-/t14-/m1/s1
InChIKeySPGBYGIUUBQSRE-OKEUPSHZSA-N
XLogP2.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 91663906
benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate
CID 135012695
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
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benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate
CID 53467473
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl (1S,2R,4R)-2-[(4S)-4-[(2S)-butan-2-yl]-2-oxo-1,3-oxazolidine-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 102125706
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate?
The IUPAC name of benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate (CID 102407150) is benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate.
What is the SMILES notation for benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate?
The canonical SMILES for benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate is O=C(OCc1ccccc1)N1C/C=C\CC[C@@H]2COC(=O)N21.
What is the InChIKey of benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate?
The InChIKey is SPGBYGIUUBQSRE-OKEUPSHZSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-15(21-11-13-7-3-1-4-8-13)17-10-6-2-5-9-14-12-22-16(20)18(14)17/h1-4,6-8,14H,5,9-12H2/b6-2-/t14-/m1/s1.
What are the key properties of benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate?
benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate is sourced from PubChem (CID 102407150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).