ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate

C16H28N2O3 — CID 79647422

IUPACethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N)CCC(N2CCOC3CCCCC32)C1
InChIInChI=1S/C16H28N2O3/c1-2-20-15(19)16(17)8-7-12(11-16)18-9-10-21-14-6-4-3-5-13(14)18/h12-14H,2-11,17H2,1H3
InChIKeyGNKHQDPWFNKYLN-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.44
Rot. Bonds3

About ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate

ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate (PubChem CID 79647422) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate
PubChem CID79647422
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nameethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N)CCC(N2CCOC3CCCCC32)C1
InChIInChI=1S/C16H28N2O3/c1-2-20-15(19)16(17)8-7-12(11-16)18-9-10-21-14-6-4-3-5-13(14)18/h12-14H,2-11,17H2,1H3
InChIKeyGNKHQDPWFNKYLN-UHFFFAOYSA-N
XLogP1.44
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate with MolForge

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Related Compounds

3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxamide
CID 79655518
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79647421
ethyl 1-amino-3-(2,5-dimethylmorpholin-4-yl)cyclopentane-1-carboxylate
CID 79654900
[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-aminocyclohexyl]methanol
CID 79640625
ethyl 1-amino-3-(3-methoxy-3-methylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 107394788
ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate
CID 124670169
ethyl 1-amino-3-(4-ethoxypiperidin-1-yl)cyclopentane-1-carboxylate
CID 79654989
ethyl 1-amino-3-(4-tert-butylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 79647883
ethyl 1-amino-3-(4-propylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 79651264
ethyl 1-amino-3-(3,5-dimethylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 79650486
ethyl 1-amino-3-(1,3-dihydroisoindol-2-yl)cyclopentane-1-carboxylate
CID 79650764
[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclohexyl]methanol
CID 79640787

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate (CID 79647422) is ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate is CCOC(=O)C1(N)CCC(N2CCOC3CCCCC32)C1.
What is the InChIKey of ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate?
The InChIKey is GNKHQDPWFNKYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-20-15(19)16(17)8-7-12(11-16)18-9-10-21-14-6-4-3-5-13(14)18/h12-14H,2-11,17H2,1H3.
What are the key properties of ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate?
ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate is sourced from PubChem (CID 79647422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).