(cyclohexylamino) butanoate

C10H19NO2 — CID 87913999

IUPAC(cyclohexylamino) butanoate
SMILESCCCC(=O)ONC1CCCCC1
InChIInChI=1S/C10H19NO2/c1-2-6-10(12)13-11-9-7-4-3-5-8-9/h9,11H,2-8H2,1H3
InChIKeyLKMGBWCYULRWIV-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.17
Rot. Bonds4

About (cyclohexylamino) butanoate

(cyclohexylamino) butanoate (PubChem CID 87913999) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (cyclohexylamino) butanoate.

Molecular Properties

Compound Name(cyclohexylamino) butanoate
PubChem CID87913999
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(cyclohexylamino) butanoate
SMILESCCCC(=O)ONC1CCCCC1
InChIInChI=1S/C10H19NO2/c1-2-6-10(12)13-11-9-7-4-3-5-8-9/h9,11H,2-8H2,1H3
InChIKeyLKMGBWCYULRWIV-UHFFFAOYSA-N
XLogP2.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (cyclohexylamino) butanoate?
The IUPAC name of (cyclohexylamino) butanoate (CID 87913999) is (cyclohexylamino) butanoate.
What is the SMILES notation for (cyclohexylamino) butanoate?
The canonical SMILES for (cyclohexylamino) butanoate is CCCC(=O)ONC1CCCCC1.
What is the InChIKey of (cyclohexylamino) butanoate?
The InChIKey is LKMGBWCYULRWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-2-6-10(12)13-11-9-7-4-3-5-8-9/h9,11H,2-8H2,1H3.
What are the key properties of (cyclohexylamino) butanoate?
(cyclohexylamino) butanoate has a molecular weight of 185.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexylamino) butanoate is sourced from PubChem (CID 87913999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).