ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate

C13H21NO2 — CID 64577755

IUPACethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate
SMILESCCOC(=O)CCCNC1CC2CC=CC21
InChIInChI=1S/C13H21NO2/c1-2-16-13(15)7-4-8-14-12-9-10-5-3-6-11(10)12/h3,6,10-12,14H,2,4-5,7-9H2,1H3
InChIKeyWHFHBNCSQWNXDJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.88
Rot. Bonds6

About ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate

ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate (PubChem CID 64577755) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate
PubChem CID64577755
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate
SMILESCCOC(=O)CCCNC1CC2CC=CC21
InChIInChI=1S/C13H21NO2/c1-2-16-13(15)7-4-8-14-12-9-10-5-3-6-11(10)12/h3,6,10-12,14H,2,4-5,7-9H2,1H3
InChIKeyWHFHBNCSQWNXDJ-UHFFFAOYSA-N
XLogP1.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-ethylcyclohexyl)amino]butanoate
CID 64580465
ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate
CID 64580844
ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate
CID 80720435
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501
diethyl hexanedioate
CID 160747628
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 4-[(2-piperidin-2-ylcyclohexyl)amino]butanoate
CID 79541683
ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate
CID 95358495
ethyl (3S,3aS,6aR)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
CID 59519786
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
ethyl 4-(azepan-4-ylamino)butanoate
CID 103982256
ethyl 4-(cyclopropylmethylsulfonylamino)butanoate
CID 64988986

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate?
The IUPAC name of ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate (CID 64577755) is ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate.
What is the SMILES notation for ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate?
The canonical SMILES for ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate is CCOC(=O)CCCNC1CC2CC=CC21.
What is the InChIKey of ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate?
The InChIKey is WHFHBNCSQWNXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-16-13(15)7-4-8-14-12-9-10-5-3-6-11(10)12/h3,6,10-12,14H,2,4-5,7-9H2,1H3.
What are the key properties of ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate?
ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate has a molecular weight of 223.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate is sourced from PubChem (CID 64577755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).