ethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate

C14H23NO3 — CID 114247497

IUPACethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate
SMILESCCOC(=O)CC(C)N1CC2CC3CC2C1C3O
InChIInChI=1S/C14H23NO3/c1-3-18-12(16)4-8(2)15-7-10-5-9-6-11(10)13(15)14(9)17/h8-11,13-14,17H,3-7H2,1-2H3
InChIKeyDRPVEWZGXUFANR-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.03
Rot. Bonds4

About ethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate

ethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate (PubChem CID 114247497) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate
PubChem CID114247497
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate
SMILESCCOC(=O)CC(C)N1CC2CC3CC2C1C3O
InChIInChI=1S/C14H23NO3/c1-3-18-12(16)4-8(2)15-7-10-5-9-6-11(10)13(15)14(9)17/h8-11,13-14,17H,3-7H2,1-2H3
InChIKeyDRPVEWZGXUFANR-UHFFFAOYSA-N
XLogP1.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate?
The IUPAC name of ethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate (CID 114247497) is ethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate.
What is the SMILES notation for ethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate?
The canonical SMILES for ethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate is CCOC(=O)CC(C)N1CC2CC3CC2C1C3O.
What is the InChIKey of ethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate?
The InChIKey is DRPVEWZGXUFANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-18-12(16)4-8(2)15-7-10-5-9-6-11(10)13(15)14(9)17/h8-11,13-14,17H,3-7H2,1-2H3.
What are the key properties of ethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate?
ethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate has a molecular weight of 253.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)butanoate is sourced from PubChem (CID 114247497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).