methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate

C23H26N2O5 — CID 95800527

IUPACmethyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@H]1C=CCN1C(=O)[C@H]1C[C@@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C23H26N2O5/c1-22-10-9-14(12-16(22)20(27)25-11-5-7-17(25)21(28)29-2)23(13-22)24-19(26)15-6-3-4-8-18(15)30-23/h3-8,14,16-17H,9-13H2,1-2H3,(H,24,26)/t14-,16+,17+,22-,23-/m0/s1
InChIKeyQVIPMWWLZHLPJR-LWUZCHFKSA-N
MW410.47 g/mol
LogP2.27
Rot. Bonds2

About methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate

methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate (PubChem CID 95800527) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate
PubChem CID95800527
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namemethyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@H]1C=CCN1C(=O)[C@H]1C[C@@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2O1
InChIInChI=1S/C23H26N2O5/c1-22-10-9-14(12-16(22)20(27)25-11-5-7-17(25)21(28)29-2)23(13-22)24-19(26)15-6-3-4-8-18(15)30-23/h3-8,14,16-17H,9-13H2,1-2H3,(H,24,26)/t14-,16+,17+,22-,23-/m0/s1
InChIKeyQVIPMWWLZHLPJR-LWUZCHFKSA-N
XLogP2.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate (CID 95800527) is methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate is COC(=O)[C@H]1C=CCN1C(=O)[C@H]1C[C@@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2O1.
What is the InChIKey of methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate?
The InChIKey is QVIPMWWLZHLPJR-LWUZCHFKSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-22-10-9-14(12-16(22)20(27)25-11-5-7-17(25)21(28)29-2)23(13-22)24-19(26)15-6-3-4-8-18(15)30-23/h3-8,14,16-17H,9-13H2,1-2H3,(H,24,26)/t14-,16+,17+,22-,23-/m0/s1.
What are the key properties of methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate?
methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(1'S,2S,2'S,4'S)-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]-2,5-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 95800527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).