3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid

C16H28N2O3 — CID 79647421

IUPAC3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCC(N2CCOC3CCCCC32)C1
InChIInChI=1S/C16H28N2O3/c1-2-17-16(15(19)20)8-7-12(11-16)18-9-10-21-14-6-4-3-5-13(14)18/h12-14,17H,2-11H2,1H3,(H,19,20)
InChIKeyKWZWJRFXCVCELA-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.62
Rot. Bonds4

About 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid

3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid (PubChem CID 79647421) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid
PubChem CID79647421
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCC(N2CCOC3CCCCC32)C1
InChIInChI=1S/C16H28N2O3/c1-2-17-16(15(19)20)8-7-12(11-16)18-9-10-21-14-6-4-3-5-13(14)18/h12-14,17H,2-11H2,1H3,(H,19,20)
InChIKeyKWZWJRFXCVCELA-UHFFFAOYSA-N
XLogP1.62
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 82751462
[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclohexyl]methanol
CID 79640787
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid
CID 82753519
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(ethylamino)cyclopentane-1-carboxamide
CID 79646112
ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate
CID 79647422
3-(4,4-dimethylpiperidin-1-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79651554
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxamide
CID 79655518
1-(ethylamino)-3-(4-propylpiperidin-1-yl)cyclopentane-1-carboxylic acid
CID 79651051
1-(ethylamino)-3-(2,3,5-trimethylpiperidin-1-yl)cyclopentane-1-carboxylic acid
CID 114596405
[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(propan-2-ylamino)cyclohexyl]methanol
CID 79635678
[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-aminocyclohexyl]methanol
CID 79640625
3-(2,5-dimethylpiperidin-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79641319

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid (CID 79647421) is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid is CCNC1(C(=O)O)CCC(N2CCOC3CCCCC32)C1.
What is the InChIKey of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid?
The InChIKey is KWZWJRFXCVCELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-17-16(15(19)20)8-7-12(11-16)18-9-10-21-14-6-4-3-5-13(14)18/h12-14,17H,2-11H2,1H3,(H,19,20).
What are the key properties of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid?
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79647421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).