ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate

C13H21NO2 — CID 167717394

IUPACethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CCCC(C3CNC3)(C1)C2
InChIInChI=1S/C13H21NO2/c1-2-16-11(15)13-5-3-4-12(8-13,9-13)10-6-14-7-10/h10,14H,2-9H2,1H3
InChIKeyPDSXKUMLVKHXNV-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.72
Rot. Bonds3

About ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate

ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate (PubChem CID 167717394) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate
PubChem CID167717394
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CCCC(C3CNC3)(C1)C2
InChIInChI=1S/C13H21NO2/c1-2-16-11(15)13-5-3-4-12(8-13,9-13)10-6-14-7-10/h10,14H,2-9H2,1H3
InChIKeyPDSXKUMLVKHXNV-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (1S,5R)-5-aminobicyclo[3.2.1]octane-1-carboxylate
CID 124637713
ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride
CID 166597682
ethyl 1-piperidin-4-ylcyclopropane-1-carboxylate;hydrochloride
CID 131964099
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
ethyl 3-methyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 114500523
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
CID 736922
ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate
CID 166923712
ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate
CID 59379789

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate?
The IUPAC name of ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate (CID 167717394) is ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate.
What is the SMILES notation for ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate?
The canonical SMILES for ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate is CCOC(=O)C12CCCC(C3CNC3)(C1)C2.
What is the InChIKey of ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate?
The InChIKey is PDSXKUMLVKHXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-16-11(15)13-5-3-4-12(8-13,9-13)10-6-14-7-10/h10,14H,2-9H2,1H3.
What are the key properties of ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate?
ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(azetidin-3-yl)bicyclo[3.1.1]heptane-1-carboxylate is sourced from PubChem (CID 167717394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).