[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid

C12H13NO3 — CID 118308687

IUPAC[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid
SMILESO=C(O)NC1(c2ccccc2)C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C12H13NO3/c14-11(15)13-12(6-9-10(7-12)16-9)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,14,15)/t9-,10+,12?
InChIKeyQAJSLAOGUZTCET-DHHPTOIESA-N
MW219.24 g/mol
LogP1.71
Rot. Bonds2

About [(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid

[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid (PubChem CID 118308687) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid
PubChem CID118308687
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid
SMILESO=C(O)NC1(c2ccccc2)C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C12H13NO3/c14-11(15)13-12(6-9-10(7-12)16-9)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,14,15)/t9-,10+,12?
InChIKeyQAJSLAOGUZTCET-DHHPTOIESA-N
XLogP1.71
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid?
The IUPAC name of [(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid (CID 118308687) is [(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid.
What is the SMILES notation for [(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid?
The canonical SMILES for [(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid is O=C(O)NC1(c2ccccc2)C[C@@H]2O[C@@H]2C1.
What is the InChIKey of [(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid?
The InChIKey is QAJSLAOGUZTCET-DHHPTOIESA-N. The full InChI is InChI=1S/C12H13NO3/c14-11(15)13-12(6-9-10(7-12)16-9)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,14,15)/t9-,10+,12?.
What are the key properties of [(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid?
[(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid has a molecular weight of 219.24 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-phenyl-6-oxabicyclo[3.1.0]hexan-3-yl]carbamic acid is sourced from PubChem (CID 118308687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).