(1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid

C12H13NO3 — CID 129115641

IUPAC(1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
SMILESO=C(O)N1C[C@H]2C[C@@H]1[C@H](c1ccccc1)O2
InChIInChI=1S/C12H13NO3/c14-12(15)13-7-9-6-10(13)11(16-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,14,15)/t9-,10-,11+/m1/s1
InChIKeyFFNYKYCTNGVNMF-MXWKQRLJSA-N
MW219.24 g/mol
LogP1.88
Rot. Bonds1

About (1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid

(1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid (PubChem CID 129115641) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
PubChem CID129115641
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
SMILESO=C(O)N1C[C@H]2C[C@@H]1[C@H](c1ccccc1)O2
InChIInChI=1S/C12H13NO3/c14-12(15)13-7-9-6-10(13)11(16-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,14,15)/t9-,10-,11+/m1/s1
InChIKeyFFNYKYCTNGVNMF-MXWKQRLJSA-N
XLogP1.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The IUPAC name of (1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid (CID 129115641) is (1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid.
What is the SMILES notation for (1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The canonical SMILES for (1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid is O=C(O)N1C[C@H]2C[C@@H]1[C@H](c1ccccc1)O2.
What is the InChIKey of (1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The InChIKey is FFNYKYCTNGVNMF-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H13NO3/c14-12(15)13-7-9-6-10(13)11(16-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,14,15)/t9-,10-,11+/m1/s1.
What are the key properties of (1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid?
(1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid is sourced from PubChem (CID 129115641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).