ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate

C13H25NO3 — CID 54960237

IUPACethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCC1(O)CCCCCC1
InChIInChI=1S/C13H25NO3/c1-3-17-12(15)11(2)14-10-13(16)8-6-4-5-7-9-13/h11,14,16H,3-10H2,1-2H3
InChIKeyWLPNJRAOBYQOPA-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.61
Rot. Bonds5

About ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate

ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate (PubChem CID 54960237) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate
PubChem CID54960237
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCC1(O)CCCCCC1
InChIInChI=1S/C13H25NO3/c1-3-17-12(15)11(2)14-10-13(16)8-6-4-5-7-9-13/h11,14,16H,3-10H2,1-2H3
InChIKeyWLPNJRAOBYQOPA-UHFFFAOYSA-N
XLogP1.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate?
The IUPAC name of ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate (CID 54960237) is ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate.
What is the SMILES notation for ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate?
The canonical SMILES for ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate is CCOC(=O)C(C)NCC1(O)CCCCCC1.
What is the InChIKey of ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate?
The InChIKey is WLPNJRAOBYQOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-17-12(15)11(2)14-10-13(16)8-6-4-5-7-9-13/h11,14,16H,3-10H2,1-2H3.
What are the key properties of ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate?
ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate has a molecular weight of 243.35 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate is sourced from PubChem (CID 54960237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).