tert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate

C16H21NO3 — CID 118318076

IUPACtert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2)C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C16H21NO3/c1-15(2,3)20-14(18)17-16(9-12-13(10-16)19-12)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,17,18)/t12-,13+,16?
InChIKeyPASMVJFGGAVZRM-OCZCAGDBSA-N
MW275.35 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate

tert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate (PubChem CID 118318076) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
PubChem CID118318076
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2)C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C16H21NO3/c1-15(2,3)20-14(18)17-16(9-12-13(10-16)19-12)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,17,18)/t12-,13+,16?
InChIKeyPASMVJFGGAVZRM-OCZCAGDBSA-N
XLogP2.97
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate (CID 118318076) is tert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate is CC(C)(C)OC(=O)NC1(c2ccccc2)C[C@@H]2O[C@@H]2C1.
What is the InChIKey of tert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate?
The InChIKey is PASMVJFGGAVZRM-OCZCAGDBSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2,3)20-14(18)17-16(9-12-13(10-16)19-12)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,17,18)/t12-,13+,16?.
What are the key properties of tert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate?
tert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate has a molecular weight of 275.35 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate is sourced from PubChem (CID 118318076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).