[(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate

C15H19NO3 — CID 94036960

IUPAC[(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@@H]1CCC[C@H]2O[C@H]2CC1
InChIInChI=1S/C15H19NO3/c17-15(16-11-5-2-1-3-6-11)18-12-7-4-8-13-14(19-13)10-9-12/h1-3,5-6,12-14H,4,7-10H2,(H,16,17)/t12-,13-,14+/m1/s1
InChIKeySKHHCPZGPIPYKW-MCIONIFRSA-N
MW261.32 g/mol
LogP3.34
Rot. Bonds2

About [(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate

[(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate (PubChem CID 94036960) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate
PubChem CID94036960
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@@H]1CCC[C@H]2O[C@H]2CC1
InChIInChI=1S/C15H19NO3/c17-15(16-11-5-2-1-3-6-11)18-12-7-4-8-13-14(19-13)10-9-12/h1-3,5-6,12-14H,4,7-10H2,(H,16,17)/t12-,13-,14+/m1/s1
InChIKeySKHHCPZGPIPYKW-MCIONIFRSA-N
XLogP3.34
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,3R)-3-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate
CID 139079563
[(3Z)-cyclooct-3-en-1-yl] N-phenylcarbamate
CID 5381423
(4-oxocyclohexyl) N-phenylcarbamate
CID 5238930
[(1S)-cyclohex-2-en-1-yl] N-phenylcarbamate
CID 101414086
oxetan-3-yl N-phenylcarbamate
CID 54313632
cyclobutyl N-(4-aminophenyl)carbamate
CID 62139706
[(2Z)-cyclooct-2-en-1-yl] N-phenylcarbamate
CID 141355381
(3,5-dimethylcyclohexyl) N-phenylcarbamate
CID 58534443
[(1S,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]cyclohexyl] N-phenylcarbamate
CID 95985787
cyclobutyl N-[3-(aminomethyl)phenyl]carbamate
CID 62139708
[(1S,3R)-3-(dimethylsulfamoylamino)cyclohexyl] N-phenylcarbamate
CID 95985836
[(1R,3S)-3-(dimethylsulfamoylamino)cyclohexyl] N-phenylcarbamate
CID 95985839

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate?
The IUPAC name of [(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate (CID 94036960) is [(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate.
What is the SMILES notation for [(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate?
The canonical SMILES for [(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate is O=C(Nc1ccccc1)O[C@@H]1CCC[C@H]2O[C@H]2CC1.
What is the InChIKey of [(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate?
The InChIKey is SKHHCPZGPIPYKW-MCIONIFRSA-N. The full InChI is InChI=1S/C15H19NO3/c17-15(16-11-5-2-1-3-6-11)18-12-7-4-8-13-14(19-13)10-9-12/h1-3,5-6,12-14H,4,7-10H2,(H,16,17)/t12-,13-,14+/m1/s1.
What are the key properties of [(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate?
[(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate has a molecular weight of 261.32 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,8R)-9-oxabicyclo[6.1.0]nonan-4-yl] N-phenylcarbamate is sourced from PubChem (CID 94036960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).