4-amino-4-hydroxycyclohexane-1-carboxylic acid

C7H13NO3 — CID 123288864

IUPAC4-amino-4-hydroxycyclohexane-1-carboxylic acid
SMILESNC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C7H13NO3/c8-7(11)3-1-5(2-4-7)6(9)10/h5,11H,1-4,8H2,(H,9,10)
InChIKeyJMMSSIJICRCDSI-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.09
Rot. Bonds1

About 4-amino-4-hydroxycyclohexane-1-carboxylic acid

4-amino-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 123288864) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 4-amino-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID123288864
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name4-amino-4-hydroxycyclohexane-1-carboxylic acid
SMILESNC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C7H13NO3/c8-7(11)3-1-5(2-4-7)6(9)10/h5,11H,1-4,8H2,(H,9,10)
InChIKeyJMMSSIJICRCDSI-UHFFFAOYSA-N
XLogP-0.09
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-amino-4-hydroxycyclohexane-1-carboxylic acid (CID 123288864) is 4-amino-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-amino-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-amino-4-hydroxycyclohexane-1-carboxylic acid is NC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-amino-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is JMMSSIJICRCDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c8-7(11)3-1-5(2-4-7)6(9)10/h5,11H,1-4,8H2,(H,9,10).
What are the key properties of 4-amino-4-hydroxycyclohexane-1-carboxylic acid?
4-amino-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 159.18 g/mol, XLogP of -0.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 123288864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).