acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C16H19NO6 — CID 154908920

IUPACacetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(=O)O.O=C(O)C1[C@H]2CN(C(C(=O)O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C14H15NO4.C2H4O2/c16-13(17)11-9-6-15(7-10(9)11)12(14(18)19)8-4-2-1-3-5-8;1-2(3)4/h1-5,9-12H,6-7H2,(H,16,17)(H,18,19);1H3,(H,3,4)/t9-,10+,11?,12?;
InChIKeyVVUFBLOZVVSBJB-QZIWBCHOSA-N
MW321.33 g/mol
LogP1.17
Rot. Bonds4

About acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 154908920) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID154908920
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Nameacetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(=O)O.O=C(O)C1[C@H]2CN(C(C(=O)O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C14H15NO4.C2H4O2/c16-13(17)11-9-6-15(7-10(9)11)12(14(18)19)8-4-2-1-3-5-8;1-2(3)4/h1-5,9-12H,6-7H2,(H,16,17)(H,18,19);1H3,(H,3,4)/t9-,10+,11?,12?;
InChIKeyVVUFBLOZVVSBJB-QZIWBCHOSA-N
XLogP1.17
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 154908920) is acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CC(=O)O.O=C(O)C1[C@H]2CN(C(C(=O)O)c3ccccc3)C[C@@H]12.
What is the InChIKey of acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is VVUFBLOZVVSBJB-QZIWBCHOSA-N. The full InChI is InChI=1S/C14H15NO4.C2H4O2/c16-13(17)11-9-6-15(7-10(9)11)12(14(18)19)8-4-2-1-3-5-8;1-2(3)4/h1-5,9-12H,6-7H2,(H,16,17)(H,18,19);1H3,(H,3,4)/t9-,10+,11?,12?;.
What are the key properties of acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1S,5R)-3-[carboxy(phenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 154908920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).