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

C19H30N2O5 — CID 166811694

IUPACtert-butyl (3aR,6R,8aS)-6-ethyl-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-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)N1[C@@H](C)C(=O)OC
InChIInChI=1S/C19H30N2O5/c1-7-14-9-8-13-10-11-20(18(24)26-19(3,4)5)15(13)16(22)21(14)12(2)17(23)25-6/h8-9,12-15H,7,10-11H2,1-6H3/t12-,13-,14+,15-/m0/s1
InChIKeyQPHLFYOSOJPLHL-XQLPTFJDSA-N
MW366.46 g/mol
LogP2.35
Rot. Bonds3

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

tert-butyl (3aR,6R,8aS)-6-ethyl-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate (PubChem CID 166811694) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is tert-butyl (3aR,6R,8aS)-6-ethyl-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-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-[(2S)-1-methoxy-1-oxopropan-2-yl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
PubChem CID166811694
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Nametert-butyl (3aR,6R,8aS)-6-ethyl-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-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)N1[C@@H](C)C(=O)OC
InChIInChI=1S/C19H30N2O5/c1-7-14-9-8-13-10-11-20(18(24)26-19(3,4)5)15(13)16(22)21(14)12(2)17(23)25-6/h8-9,12-15H,7,10-11H2,1-6H3/t12-,13-,14+,15-/m0/s1
InChIKeyQPHLFYOSOJPLHL-XQLPTFJDSA-N
XLogP2.35
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6R,8aS)-6-ethyl-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-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-[(2S)-1-methoxy-1-oxopropan-2-yl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate (CID 166811694) is tert-butyl (3aR,6R,8aS)-6-ethyl-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-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-[(2S)-1-methoxy-1-oxopropan-2-yl]-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-[(2S)-1-methoxy-1-oxopropan-2-yl]-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)N1[C@@H](C)C(=O)OC.
What is the InChIKey of tert-butyl (3aR,6R,8aS)-6-ethyl-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
The InChIKey is QPHLFYOSOJPLHL-XQLPTFJDSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-7-14-9-8-13-10-11-20(18(24)26-19(3,4)5)15(13)16(22)21(14)12(2)17(23)25-6/h8-9,12-15H,7,10-11H2,1-6H3/t12-,13-,14+,15-/m0/s1.
What are the key properties of tert-butyl (3aR,6R,8aS)-6-ethyl-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
tert-butyl (3aR,6R,8aS)-6-ethyl-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 2.35, 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-[(2S)-1-methoxy-1-oxopropan-2-yl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate is sourced from PubChem (CID 166811694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).