methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate

C19H27NO5 — CID 94391444

IUPACmethyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)CN2CCO[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C19H27NO5/c1-23-19(22)14-6-8-16(9-7-14)25-13-15(21)12-20-10-11-24-18-5-3-2-4-17(18)20/h6-9,15,17-18,21H,2-5,10-13H2,1H3/t15-,17+,18+/m1/s1
InChIKeyKNAWMLFXWDLVTM-NJAFHUGGSA-N
MW349.43 g/mol
LogP1.86
Rot. Bonds6

About methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate

methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate (PubChem CID 94391444) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate
PubChem CID94391444
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)CN2CCO[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C19H27NO5/c1-23-19(22)14-6-8-16(9-7-14)25-13-15(21)12-20-10-11-24-18-5-3-2-4-17(18)20/h6-9,15,17-18,21H,2-5,10-13H2,1H3/t15-,17+,18+/m1/s1
InChIKeyKNAWMLFXWDLVTM-NJAFHUGGSA-N
XLogP1.86
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
CID 103156169
methyl 4-[(2R)-3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
CID 124743616
methyl 4-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzoate
CID 47025128
methyl 4-[(2R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
CID 124743615
methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate
CID 124789121
methyl 4-[(2R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
CID 42559903
methyl 4-[(2R)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
CID 98242648
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 71892076
methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
CID 34531234
methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate
CID 35170591
methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride
CID 46863809

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate (CID 94391444) is methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate is COC(=O)c1ccc(OC[C@H](O)CN2CCO[C@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate?
The InChIKey is KNAWMLFXWDLVTM-NJAFHUGGSA-N. The full InChI is InChI=1S/C19H27NO5/c1-23-19(22)14-6-8-16(9-7-14)25-13-15(21)12-20-10-11-24-18-5-3-2-4-17(18)20/h6-9,15,17-18,21H,2-5,10-13H2,1H3/t15-,17+,18+/m1/s1.
What are the key properties of methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate?
methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate has a molecular weight of 349.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 94391444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).