[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid

C12H11NO4 — CID 69422143

IUPAC[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc([C@@H]2[C@H]3COC(=O)[C@H]32)cc1
InChIInChI=1S/C12H11NO4/c14-11-10-8(5-17-11)9(10)6-1-3-7(4-2-6)13-12(15)16/h1-4,8-10,13H,5H2,(H,15,16)/t8-,9-,10-/m1/s1
InChIKeyORZZUEWVNVNUIC-OPRDCNLKSA-N
MW233.22 g/mol
LogP1.66
Rot. Bonds2

About [4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid

[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid (PubChem CID 69422143) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is [4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid
PubChem CID69422143
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc([C@@H]2[C@H]3COC(=O)[C@H]32)cc1
InChIInChI=1S/C12H11NO4/c14-11-10-8(5-17-11)9(10)6-1-3-7(4-2-6)13-12(15)16/h1-4,8-10,13H,5H2,(H,15,16)/t8-,9-,10-/m1/s1
InChIKeyORZZUEWVNVNUIC-OPRDCNLKSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid?
The IUPAC name of [4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid (CID 69422143) is [4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid is O=C(O)Nc1ccc([C@@H]2[C@H]3COC(=O)[C@H]32)cc1.
What is the InChIKey of [4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid?
The InChIKey is ORZZUEWVNVNUIC-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11-10-8(5-17-11)9(10)6-1-3-7(4-2-6)13-12(15)16/h1-4,8-10,13H,5H2,(H,15,16)/t8-,9-,10-/m1/s1.
What are the key properties of [4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid?
[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid has a molecular weight of 233.22 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid is sourced from PubChem (CID 69422143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).