(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid

C8H11NO2 — CID 1268102

IUPAC(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid
SMILESN[C@@H](C(=O)O)C1=CCC=CC1
InChIInChI=1S/C8H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m1/s1
InChIKeyJBJJTCGQCRGNOL-SSDOTTSWSA-N
MW153.18 g/mol
LogP0.67
Rot. Bonds2

About (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid

(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid (PubChem CID 1268102) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid
PubChem CID1268102
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid
SMILESN[C@@H](C(=O)O)C1=CCC=CC1
InChIInChI=1S/C8H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m1/s1
InChIKeyJBJJTCGQCRGNOL-SSDOTTSWSA-N
XLogP0.67
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid?
The IUPAC name of (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid (CID 1268102) is (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid.
What is the SMILES notation for (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid?
The canonical SMILES for (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid is N[C@@H](C(=O)O)C1=CCC=CC1.
What is the InChIKey of (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid?
The InChIKey is JBJJTCGQCRGNOL-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m1/s1.
What are the key properties of (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid?
(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid has a molecular weight of 153.18 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetic acid is sourced from PubChem (CID 1268102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).