ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate

C14H25NO3 — CID 80720435

IUPACethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate
SMILESCCOC(=O)CCCCCNC1CC2CCC1O2
InChIInChI=1S/C14H25NO3/c1-2-17-14(16)6-4-3-5-9-15-12-10-11-7-8-13(12)18-11/h11-13,15H,2-10H2,1H3
InChIKeyKLKPSZAUOWKGHX-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.02
Rot. Bonds8

About ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate

ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate (PubChem CID 80720435) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate.

Molecular Properties

Compound Nameethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate
PubChem CID80720435
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate
SMILESCCOC(=O)CCCCCNC1CC2CCC1O2
InChIInChI=1S/C14H25NO3/c1-2-17-14(16)6-4-3-5-9-15-12-10-11-7-8-13(12)18-11/h11-13,15H,2-10H2,1H3
InChIKeyKLKPSZAUOWKGHX-UHFFFAOYSA-N
XLogP2.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)pentan-1-ol
CID 80721447
diethyl icosanedioate
CID 5058538
ethyl 4-[(2-ethylcyclohexyl)amino]butanoate
CID 64580465
ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate
CID 64577755
diethyl hexanedioate
CID 160747628
ethyl 6-(methylamino)hexanoate;hydrochloride
CID 87871170
tert-butyl N-tert-butyl-N-[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]carbamate
CID 107445874
N-(3-methoxypropyl)-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)acetamide
CID 80720706
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate
CID 64580844
ethyl 20-chloro-20-oxoicosanoate
CID 177225860

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate?
The IUPAC name of ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate (CID 80720435) is ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate.
What is the SMILES notation for ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate?
The canonical SMILES for ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate is CCOC(=O)CCCCCNC1CC2CCC1O2.
What is the InChIKey of ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate?
The InChIKey is KLKPSZAUOWKGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-2-17-14(16)6-4-3-5-9-15-12-10-11-7-8-13(12)18-11/h11-13,15H,2-10H2,1H3.
What are the key properties of ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate?
ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate has a molecular weight of 255.36 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(7-oxabicyclo[2.2.1]heptan-2-ylamino)hexanoate is sourced from PubChem (CID 80720435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).