3-amino-5-formylcyclohexane-1-carboxylic acid

C8H13NO3 — CID 59928005

IUPAC3-amino-5-formylcyclohexane-1-carboxylic acid
SMILESNC1CC(C=O)CC(C(=O)O)C1
InChIInChI=1S/C8H13NO3/c9-7-2-5(4-10)1-6(3-7)8(11)12/h4-7H,1-3,9H2,(H,11,12)
InChIKeyKUPYVPIOLLFFRZ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.01
Rot. Bonds2

About 3-amino-5-formylcyclohexane-1-carboxylic acid

3-amino-5-formylcyclohexane-1-carboxylic acid (PubChem CID 59928005) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-amino-5-formylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-formylcyclohexane-1-carboxylic acid
PubChem CID59928005
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-amino-5-formylcyclohexane-1-carboxylic acid
SMILESNC1CC(C=O)CC(C(=O)O)C1
InChIInChI=1S/C8H13NO3/c9-7-2-5(4-10)1-6(3-7)8(11)12/h4-7H,1-3,9H2,(H,11,12)
InChIKeyKUPYVPIOLLFFRZ-UHFFFAOYSA-N
XLogP0.01
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-formylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-amino-5-formylcyclohexane-1-carboxylic acid (CID 59928005) is 3-amino-5-formylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-amino-5-formylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-amino-5-formylcyclohexane-1-carboxylic acid is NC1CC(C=O)CC(C(=O)O)C1.
What is the InChIKey of 3-amino-5-formylcyclohexane-1-carboxylic acid?
The InChIKey is KUPYVPIOLLFFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c9-7-2-5(4-10)1-6(3-7)8(11)12/h4-7H,1-3,9H2,(H,11,12).
What are the key properties of 3-amino-5-formylcyclohexane-1-carboxylic acid?
3-amino-5-formylcyclohexane-1-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-formylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 59928005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).