butyl 3-amino-2-cycloheptylpropanoate

C14H27NO2 — CID 57148843

IUPACbutyl 3-amino-2-cycloheptylpropanoate
SMILESCCCCOC(=O)C(CN)C1CCCCCC1
InChIInChI=1S/C14H27NO2/c1-2-3-10-17-14(16)13(11-15)12-8-6-4-5-7-9-12/h12-13H,2-11,15H2,1H3
InChIKeyWAUBVBPPJDUPAM-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.88
Rot. Bonds6

About butyl 3-amino-2-cycloheptylpropanoate

butyl 3-amino-2-cycloheptylpropanoate (PubChem CID 57148843) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is butyl 3-amino-2-cycloheptylpropanoate.

Molecular Properties

Compound Namebutyl 3-amino-2-cycloheptylpropanoate
PubChem CID57148843
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namebutyl 3-amino-2-cycloheptylpropanoate
SMILESCCCCOC(=O)C(CN)C1CCCCCC1
InChIInChI=1S/C14H27NO2/c1-2-3-10-17-14(16)13(11-15)12-8-6-4-5-7-9-12/h12-13H,2-11,15H2,1H3
InChIKeyWAUBVBPPJDUPAM-UHFFFAOYSA-N
XLogP2.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-amino-2-cycloheptylpropanoate?
The IUPAC name of butyl 3-amino-2-cycloheptylpropanoate (CID 57148843) is butyl 3-amino-2-cycloheptylpropanoate.
What is the SMILES notation for butyl 3-amino-2-cycloheptylpropanoate?
The canonical SMILES for butyl 3-amino-2-cycloheptylpropanoate is CCCCOC(=O)C(CN)C1CCCCCC1.
What is the InChIKey of butyl 3-amino-2-cycloheptylpropanoate?
The InChIKey is WAUBVBPPJDUPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-2-3-10-17-14(16)13(11-15)12-8-6-4-5-7-9-12/h12-13H,2-11,15H2,1H3.
What are the key properties of butyl 3-amino-2-cycloheptylpropanoate?
butyl 3-amino-2-cycloheptylpropanoate has a molecular weight of 241.37 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-2-cycloheptylpropanoate is sourced from PubChem (CID 57148843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).