methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate

C14H22N2O4 — CID 97300441

IUPACmethyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@]2(N3CCOCC3)CCCCC[C@H]12
InChIInChI=1S/C14H22N2O4/c1-18-13(17)12-11-5-3-2-4-6-14(11,20-15-12)16-7-9-19-10-8-16/h11H,2-10H2,1H3/t11-,14+/m1/s1
InChIKeyAJQJAXMURGDFHW-RISCZKNCSA-N
MW282.34 g/mol
LogP1.15
Rot. Bonds2

About methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate

methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate (PubChem CID 97300441) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate
PubChem CID97300441
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Namemethyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@]2(N3CCOCC3)CCCCC[C@H]12
InChIInChI=1S/C14H22N2O4/c1-18-13(17)12-11-5-3-2-4-6-14(11,20-15-12)16-7-9-19-10-8-16/h11H,2-10H2,1H3/t11-,14+/m1/s1
InChIKeyAJQJAXMURGDFHW-RISCZKNCSA-N
XLogP1.15
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate with MolForge

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Related Compounds

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CID 627722
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CID 67506200
(5aS,10aS)-5a-morpholin-4-yl-6,7,8,9,10,10a-hexahydrocyclohepta[b][1]benzofuran-2-ol
CID 95561849
methyl (3aS,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate
CID 7160880
1-cyclopentyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea
CID 38156413
1-morpholin-4-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66545433
dimethyl (2'R,5'S)-5,5-dimethyl-2'-morpholin-4-ylspiro[1,3-dioxane-2,8'-tricyclo[5.3.1.02,5]undec-3-ene]-3',4'-dicarboxylate
CID 15505815
2-cycloheptyl-1-methyl-2-morpholin-4-ylcyclohexane-1-carboxamide
CID 67406906
9a-morpholin-4-yl-3-(2,4,6-trimethylphenyl)-3a,4,5,7,8,9-hexahydrothiocino[4,5-d][1,2]oxazole
CID 13346873
methyl 2-(cyclohexanecarbonylamino)-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 2231943
2-amino-3-methoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
CID 120983514
3-methyl-1-(1-morpholin-4-ylcyclopentyl)but-3-en-1-one
CID 79179560

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate?
The IUPAC name of methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate (CID 97300441) is methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate?
The canonical SMILES for methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate is COC(=O)C1=NO[C@@]2(N3CCOCC3)CCCCC[C@H]12.
What is the InChIKey of methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate?
The InChIKey is AJQJAXMURGDFHW-RISCZKNCSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-18-13(17)12-11-5-3-2-4-6-14(11,20-15-12)16-7-9-19-10-8-16/h11H,2-10H2,1H3/t11-,14+/m1/s1.
What are the key properties of methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate?
methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,8aS)-8a-morpholin-4-yl-3a,4,5,6,7,8-hexahydrocyclohepta[d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 97300441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).