tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate

C21H34N2O5 — CID 161348420

IUPACtert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
SMILESCC[C@@H]1C=C[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O5/c1-8-15-10-9-14-11-12-22(19(26)28-21(5,6)7)17(14)18(25)23(15)13-16(24)27-20(2,3)4/h9-10,14-15,17H,8,11-13H2,1-7H3/t14-,15+,17-/m0/s1
InChIKeyOFDQWGDXAGZSFB-UXLLHSPISA-N
MW394.51 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate

tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate (PubChem CID 161348420) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
PubChem CID161348420
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Nametert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
SMILESCC[C@@H]1C=C[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O5/c1-8-15-10-9-14-11-12-22(19(26)28-21(5,6)7)17(14)18(25)23(15)13-16(24)27-20(2,3)4/h9-10,14-15,17H,8,11-13H2,1-7H3/t14-,15+,17-/m0/s1
InChIKeyOFDQWGDXAGZSFB-UXLLHSPISA-N
XLogP3.13
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
The IUPAC name of tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate (CID 161348420) is tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate is CC[C@@H]1C=C[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C(=O)N1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
The InChIKey is OFDQWGDXAGZSFB-UXLLHSPISA-N. The full InChI is InChI=1S/C21H34N2O5/c1-8-15-10-9-14-11-12-22(19(26)28-21(5,6)7)17(14)18(25)23(15)13-16(24)27-20(2,3)4/h9-10,14-15,17H,8,11-13H2,1-7H3/t14-,15+,17-/m0/s1.
What are the key properties of tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate is sourced from PubChem (CID 161348420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).