butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate

C14H25NO3 — CID 57064221

IUPACbutyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate
SMILESCCCCOC(=O)CC(=O)N(C)C1CCCCC1
InChIInChI=1S/C14H25NO3/c1-3-4-10-18-14(17)11-13(16)15(2)12-8-6-5-7-9-12/h12H,3-11H2,1-2H3
InChIKeyVQOLYKREHSSNAD-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.51
Rot. Bonds6

About butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate

butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate (PubChem CID 57064221) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namebutyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate
PubChem CID57064221
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Namebutyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate
SMILESCCCCOC(=O)CC(=O)N(C)C1CCCCC1
InChIInChI=1S/C14H25NO3/c1-3-4-10-18-14(17)11-13(16)15(2)12-8-6-5-7-9-12/h12H,3-11H2,1-2H3
InChIKeyVQOLYKREHSSNAD-UHFFFAOYSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate?
The IUPAC name of butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate (CID 57064221) is butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate.
What is the SMILES notation for butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate?
The canonical SMILES for butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate is CCCCOC(=O)CC(=O)N(C)C1CCCCC1.
What is the InChIKey of butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate?
The InChIKey is VQOLYKREHSSNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-3-4-10-18-14(17)11-13(16)15(2)12-8-6-5-7-9-12/h12H,3-11H2,1-2H3.
What are the key properties of butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate?
butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate has a molecular weight of 255.36 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate is sourced from PubChem (CID 57064221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).