butyl 4-(2-methylpropoxycarbonylamino)butanoate

C13H25NO4 — CID 91718532

IUPACbutyl 4-(2-methylpropoxycarbonylamino)butanoate
SMILESCCCCOC(=O)CCCNC(=O)OCC(C)C
InChIInChI=1S/C13H25NO4/c1-4-5-9-17-12(15)7-6-8-14-13(16)18-10-11(2)3/h11H,4-10H2,1-3H3,(H,14,16)
InChIKeyWYRDREZDCJGYHK-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.49
Rot. Bonds9

About butyl 4-(2-methylpropoxycarbonylamino)butanoate

butyl 4-(2-methylpropoxycarbonylamino)butanoate (PubChem CID 91718532) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is butyl 4-(2-methylpropoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebutyl 4-(2-methylpropoxycarbonylamino)butanoate
PubChem CID91718532
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namebutyl 4-(2-methylpropoxycarbonylamino)butanoate
SMILESCCCCOC(=O)CCCNC(=O)OCC(C)C
InChIInChI=1S/C13H25NO4/c1-4-5-9-17-12(15)7-6-8-14-13(16)18-10-11(2)3/h11H,4-10H2,1-3H3,(H,14,16)
InChIKeyWYRDREZDCJGYHK-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-methylpropoxycarbonylamino)butanoate?
The IUPAC name of butyl 4-(2-methylpropoxycarbonylamino)butanoate (CID 91718532) is butyl 4-(2-methylpropoxycarbonylamino)butanoate.
What is the SMILES notation for butyl 4-(2-methylpropoxycarbonylamino)butanoate?
The canonical SMILES for butyl 4-(2-methylpropoxycarbonylamino)butanoate is CCCCOC(=O)CCCNC(=O)OCC(C)C.
What is the InChIKey of butyl 4-(2-methylpropoxycarbonylamino)butanoate?
The InChIKey is WYRDREZDCJGYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-5-9-17-12(15)7-6-8-14-13(16)18-10-11(2)3/h11H,4-10H2,1-3H3,(H,14,16).
What are the key properties of butyl 4-(2-methylpropoxycarbonylamino)butanoate?
butyl 4-(2-methylpropoxycarbonylamino)butanoate has a molecular weight of 259.35 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-methylpropoxycarbonylamino)butanoate is sourced from PubChem (CID 91718532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).