ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate

C15H18N2O4 — CID 92592959

IUPACethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1CNC[C@]12COc1ccccc1C(=O)N2
InChIInChI=1S/C15H18N2O4/c1-2-20-14(19)11-7-16-8-15(11)9-21-12-6-4-3-5-10(12)13(18)17-15/h3-6,11,16H,2,7-9H2,1H3,(H,17,18)/t11-,15-/m0/s1
InChIKeyRSMVICFNLKXYOE-NHYWBVRUSA-N
MW290.32 g/mol
LogP0.33
Rot. Bonds2

About ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate

ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate (PubChem CID 92592959) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
PubChem CID92592959
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1CNC[C@]12COc1ccccc1C(=O)N2
InChIInChI=1S/C15H18N2O4/c1-2-20-14(19)11-7-16-8-15(11)9-21-12-6-4-3-5-10(12)13(18)17-15/h3-6,11,16H,2,7-9H2,1H3,(H,17,18)/t11-,15-/m0/s1
InChIKeyRSMVICFNLKXYOE-NHYWBVRUSA-N
XLogP0.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate with MolForge

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Related Compounds

ethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
CID 110213830
ethyl (3S,3'R)-1'-[(5-methylfuran-2-yl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
CID 95797010
ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
CID 95797009
ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate
CID 97357628
(3R,3'S)-N,N-dimethyl-5-oxo-1'-[2-oxo-2-(propan-2-ylamino)ethyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxamide
CID 95797041
ethyl 4-ethyl-4-(2-fluorophenyl)pyrrolidine-3-carboxylate
CID 114486764
ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 114486741
ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
CID 124976946
ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate
CID 114486738
ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate
CID 82246299
ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate
CID 114486700
ethyl (1'R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
CID 153078138

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
The IUPAC name of ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate (CID 92592959) is ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate.
What is the SMILES notation for ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate is CCOC(=O)[C@@H]1CNC[C@]12COc1ccccc1C(=O)N2.
What is the InChIKey of ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
The InChIKey is RSMVICFNLKXYOE-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-20-14(19)11-7-16-8-15(11)9-21-12-6-4-3-5-10(12)13(18)17-15/h3-6,11,16H,2,7-9H2,1H3,(H,17,18)/t11-,15-/m0/s1.
What are the key properties of ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3'R)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 92592959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).