2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid

C15H25NO4 — CID 69476209

IUPAC2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid
SMILESO=C(O)C(CC1CCCCC1)C(=O)NCC1CCCO1
InChIInChI=1S/C15H25NO4/c17-14(16-10-12-7-4-8-20-12)13(15(18)19)9-11-5-2-1-3-6-11/h11-13H,1-10H2,(H,16,17)(H,18,19)
InChIKeyXPSWICOHQVANGO-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.95
Rot. Bonds6

About 2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid

2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid (PubChem CID 69476209) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid
PubChem CID69476209
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid
SMILESO=C(O)C(CC1CCCCC1)C(=O)NCC1CCCO1
InChIInChI=1S/C15H25NO4/c17-14(16-10-12-7-4-8-20-12)13(15(18)19)9-11-5-2-1-3-6-11/h11-13H,1-10H2,(H,16,17)(H,18,19)
InChIKeyXPSWICOHQVANGO-UHFFFAOYSA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid?
The IUPAC name of 2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid (CID 69476209) is 2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid is O=C(O)C(CC1CCCCC1)C(=O)NCC1CCCO1.
What is the InChIKey of 2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid?
The InChIKey is XPSWICOHQVANGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c17-14(16-10-12-7-4-8-20-12)13(15(18)19)9-11-5-2-1-3-6-11/h11-13H,1-10H2,(H,16,17)(H,18,19).
What are the key properties of 2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid?
2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid has a molecular weight of 283.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-3-oxo-3-(oxolan-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 69476209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).