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

C18H23N3O5 — CID 110213830

IUPACethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)C(C)N)C[C@]12COc1ccccc1C(=O)N2
InChIInChI=1S/C18H23N3O5/c1-3-25-17(24)13-8-21(16(23)11(2)19)9-18(13)10-26-14-7-5-4-6-12(14)15(22)20-18/h4-7,11,13H,3,8-10,19H2,1-2H3,(H,20,22)/t11?,13-,18-/m0/s1
InChIKeyKGHLIHSXYWVGRD-CRXKWBRWSA-N
MW361.40 g/mol
LogP-0.08
Rot. Bonds3

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

ethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate (PubChem CID 110213830) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
PubChem CID110213830
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Nameethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)C(C)N)C[C@]12COc1ccccc1C(=O)N2
InChIInChI=1S/C18H23N3O5/c1-3-25-17(24)13-8-21(16(23)11(2)19)9-18(13)10-26-14-7-5-4-6-12(14)15(22)20-18/h4-7,11,13H,3,8-10,19H2,1-2H3,(H,20,22)/t11?,13-,18-/m0/s1
InChIKeyKGHLIHSXYWVGRD-CRXKWBRWSA-N
XLogP-0.08
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
The IUPAC name of ethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate (CID 110213830) is ethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate.
What is the SMILES notation for ethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for ethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)C(C)N)C[C@]12COc1ccccc1C(=O)N2.
What is the InChIKey of ethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
The InChIKey is KGHLIHSXYWVGRD-CRXKWBRWSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-3-25-17(24)13-8-21(16(23)11(2)19)9-18(13)10-26-14-7-5-4-6-12(14)15(22)20-18/h4-7,11,13H,3,8-10,19H2,1-2H3,(H,20,22)/t11?,13-,18-/m0/s1.
What are the key properties of ethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate?
ethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate has a molecular weight of 361.40 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3'R)-1'-(2-aminopropanoyl)-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 110213830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).