methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate

C13H19NO4 — CID 91932530

IUPACmethyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate
SMILESCOC(=O)C12CCC(=O)N1C1(CCCCC1)OC2
InChIInChI=1S/C13H19NO4/c1-17-11(16)12-8-5-10(15)14(12)13(18-9-12)6-3-2-4-7-13/h2-9H2,1H3
InChIKeyQUNIUWMMXPZNNR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.21
Rot. Bonds1

About methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate

methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate (PubChem CID 91932530) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate
PubChem CID91932530
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate
SMILESCOC(=O)C12CCC(=O)N1C1(CCCCC1)OC2
InChIInChI=1S/C13H19NO4/c1-17-11(16)12-8-5-10(15)14(12)13(18-9-12)6-3-2-4-7-13/h2-9H2,1H3
InChIKeyQUNIUWMMXPZNNR-UHFFFAOYSA-N
XLogP1.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate with MolForge

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Related Compounds

methyl (3S,6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10967072
(3S,7aR)-3-tert-Butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-7a-carboxylic Acid Methyl Ester
CID 11053798
methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11288295
7a'-Methyldihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-5'(6'H)-one
CID 91930399
2-(5'-Oxodihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-7a'(5'H)-yl)ethyl acetate
CID 91932546
methyl (3R,7S,7aR)-7-acetyloxy-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11033885
methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11032890
methyl (3S,6R,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11780096
methyl (7aR)-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026292
methyl (6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026657
methyl (6R,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026755
methyl (7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70131816

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate?
The IUPAC name of methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate (CID 91932530) is methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate.
What is the SMILES notation for methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate?
The canonical SMILES for methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate is COC(=O)C12CCC(=O)N1C1(CCCCC1)OC2.
What is the InChIKey of methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate?
The InChIKey is QUNIUWMMXPZNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-17-11(16)12-8-5-10(15)14(12)13(18-9-12)6-3-2-4-7-13/h2-9H2,1H3.
What are the key properties of methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate?
methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-carboxylate is sourced from PubChem (CID 91932530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).