methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate

C14H24N2O4 — CID 100906324

IUPACmethyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate
SMILESCOC(=O)CNC(=O)CCN1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H24N2O4/c1-19-14(18)10-15-13(17)6-7-16-8-9-20-12-5-3-2-4-11(12)16/h11-12H,2-10H2,1H3,(H,15,17)/t11-,12-/m1/s1
InChIKeyLUHLDCGYGQPPIW-VXGBXAGGSA-N
MW284.36 g/mol
LogP0.31
Rot. Bonds5

About methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate

methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate (PubChem CID 100906324) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate
PubChem CID100906324
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Namemethyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate
SMILESCOC(=O)CNC(=O)CCN1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H24N2O4/c1-19-14(18)10-15-13(17)6-7-16-8-9-20-12-5-3-2-4-11(12)16/h11-12H,2-10H2,1H3,(H,15,17)/t11-,12-/m1/s1
InChIKeyLUHLDCGYGQPPIW-VXGBXAGGSA-N
XLogP0.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate with MolForge

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Related Compounds

hydrazinyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propanoate
CID 66339147
ethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propanoate
CID 61370843
3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 51964095
3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide
CID 100905129
ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate
CID 124670169
methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate
CID 95315542
3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide
CID 96549635
4-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 66475128
methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate
CID 81100260
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propan-2-ylpentan-1-amine
CID 62448418
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide
CID 63053086
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)butan-2-one
CID 62039938

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate?
The IUPAC name of methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate (CID 100906324) is methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate.
What is the SMILES notation for methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate?
The canonical SMILES for methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate is COC(=O)CNC(=O)CCN1CCO[C@@H]2CCCC[C@H]21.
What is the InChIKey of methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate?
The InChIKey is LUHLDCGYGQPPIW-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-19-14(18)10-15-13(17)6-7-16-8-9-20-12-5-3-2-4-11(12)16/h11-12H,2-10H2,1H3,(H,15,17)/t11-,12-/m1/s1.
What are the key properties of methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate?
methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate has a molecular weight of 284.36 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]propanoylamino]acetate is sourced from PubChem (CID 100906324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).