methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate

C15H23NO4 — CID 138969859

IUPACmethyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate
SMILESCOC(=O)CC[C@]12CCC(=O)N1C1(CCCCC1)CO2
InChIInChI=1S/C15H23NO4/c1-19-13(18)6-10-15-9-5-12(17)16(15)14(11-20-15)7-3-2-4-8-14/h2-11H2,1H3/t15-/m1/s1
InChIKeyZIMYQZOJQXNWKS-OAHLLOKOSA-N
MW281.35 g/mol
LogP1.99
Rot. Bonds3

About methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate

methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate (PubChem CID 138969859) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate
PubChem CID138969859
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate
SMILESCOC(=O)CC[C@]12CCC(=O)N1C1(CCCCC1)CO2
InChIInChI=1S/C15H23NO4/c1-19-13(18)6-10-15-9-5-12(17)16(15)14(11-20-15)7-3-2-4-8-14/h2-11H2,1H3/t15-/m1/s1
InChIKeyZIMYQZOJQXNWKS-OAHLLOKOSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate with MolForge

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Related Compounds

7a'-Propyldihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-5'(6'H)-one
CID 91930377
2-(5'-Oxodihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-7a'(5'H)-yl)ethyl acetate
CID 91932546
(7aS)-7a-methylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969721
(7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969722
(7aR)-7a-cyclohexylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969724
(7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969861
CID 138970170
CID 138970170
(7aR)-7a-(cyclopropylmethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138970370
(6R,7aS)-7a-ethyl-6-methylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138970521
(7aS)-7a-ethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138970522
Ethyl 3-(3,5-dioxo-1,2,6,7-tetrahydropyrrolizin-8-yl)propanoate
CID 13534266
2-Methylpropyl 3-(3,5-dioxo-1,2,6,7-tetrahydropyrrolizin-8-yl)propanoate
CID 13534267

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate?
The IUPAC name of methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate (CID 138969859) is methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate.
What is the SMILES notation for methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate?
The canonical SMILES for methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate is COC(=O)CC[C@]12CCC(=O)N1C1(CCCCC1)CO2.
What is the InChIKey of methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate?
The InChIKey is ZIMYQZOJQXNWKS-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H23NO4/c1-19-13(18)6-10-15-9-5-12(17)16(15)14(11-20-15)7-3-2-4-8-14/h2-11H2,1H3/t15-/m1/s1.
What are the key properties of methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate?
methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate has a molecular weight of 281.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate is sourced from PubChem (CID 138969859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).