3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone

C13H22N2O3 — CID 120789174

IUPAC3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCOC3CCCC32)O1
InChIInChI=1S/C13H22N2O3/c14-8-9-4-5-12(18-9)13(16)15-6-7-17-11-3-1-2-10(11)15/h9-12H,1-8,14H2/t9-,10?,11?,12+/m1/s1
InChIKeyZLYHEMBYGRTRHP-YYJSSNLHSA-N
MW254.33 g/mol
LogP0.27
Rot. Bonds2

About 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone (PubChem CID 120789174) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone.

Molecular Properties

Compound Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone
PubChem CID120789174
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCOC3CCCC32)O1
InChIInChI=1S/C13H22N2O3/c14-8-9-4-5-12(18-9)13(16)15-6-7-17-11-3-1-2-10(11)15/h9-12H,1-8,14H2/t9-,10?,11?,12+/m1/s1
InChIKeyZLYHEMBYGRTRHP-YYJSSNLHSA-N
XLogP0.27
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone with MolForge

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Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyloxolan-2-yl)methanone
CID 71916803
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 99782883
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(3-methylmorpholin-4-yl)methanone;hydrochloride
CID 120788095
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 120783849
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2-phenylpyrrolidin-1-yl)methanone
CID 120785176
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 120784182
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 120794622
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,3-dimethylpyrrolidin-1-yl)methanone;hydrochloride
CID 120796305
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2-benzylpiperidin-1-yl)methanone;hydrochloride
CID 120791287
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2-tert-butylpyrrolidin-1-yl)methanone;hydrochloride
CID 120791887
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103978400

Frequently Asked Questions

What is the IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone?
The IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone (CID 120789174) is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone.
What is the SMILES notation for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone?
The canonical SMILES for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone is NC[C@H]1CC[C@@H](C(=O)N2CCOC3CCCC32)O1.
What is the InChIKey of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone?
The InChIKey is ZLYHEMBYGRTRHP-YYJSSNLHSA-N. The full InChI is InChI=1S/C13H22N2O3/c14-8-9-4-5-12(18-9)13(16)15-6-7-17-11-3-1-2-10(11)15/h9-12H,1-8,14H2/t9-,10?,11?,12+/m1/s1.
What are the key properties of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone?
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone has a molecular weight of 254.33 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]methanone is sourced from PubChem (CID 120789174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).