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

C16H25N3O4 — CID 23726561

IUPACtert-butyl (3aR,8aS)-7-[2-(methylamino)-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
SMILESCNC(=O)CN1CC=C[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1=O
InChIInChI=1S/C16H25N3O4/c1-16(2,3)23-15(22)19-9-7-11-6-5-8-18(10-12(20)17-4)14(21)13(11)19/h5-6,11,13H,7-10H2,1-4H3,(H,17,20)/t11-,13-/m0/s1
InChIKeyRTXAOPNWVOCRKX-AAEUAGOBSA-N
MW323.39 g/mol
LogP0.76
Rot. Bonds2

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

tert-butyl (3aR,8aS)-7-[2-(methylamino)-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate (PubChem CID 23726561) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl (3aR,8aS)-7-[2-(methylamino)-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,8aS)-7-[2-(methylamino)-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
PubChem CID23726561
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nametert-butyl (3aR,8aS)-7-[2-(methylamino)-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
SMILESCNC(=O)CN1CC=C[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1=O
InChIInChI=1S/C16H25N3O4/c1-16(2,3)23-15(22)19-9-7-11-6-5-8-18(10-12(20)17-4)14(21)13(11)19/h5-6,11,13H,7-10H2,1-4H3,(H,17,20)/t11-,13-/m0/s1
InChIKeyRTXAOPNWVOCRKX-AAEUAGOBSA-N
XLogP0.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl (3aS,6Z,10aS)-9-[2-(methylamino)-2-oxoethyl]-10-oxo-3,3a,4,5,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate
CID 23726636
tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131166758
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CID 86655974
tert-butyl 2-[1-[2-(methylamino)-2-oxoethyl]-4-oxoazetidin-2-yl]acetate
CID 13228405
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl 2-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 77421281
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 84814865

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,8aS)-7-[2-(methylamino)-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
The IUPAC name of tert-butyl (3aR,8aS)-7-[2-(methylamino)-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate (CID 23726561) is tert-butyl (3aR,8aS)-7-[2-(methylamino)-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,8aS)-7-[2-(methylamino)-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,8aS)-7-[2-(methylamino)-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate is CNC(=O)CN1CC=C[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1=O.
What is the InChIKey of tert-butyl (3aR,8aS)-7-[2-(methylamino)-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
The InChIKey is RTXAOPNWVOCRKX-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-16(2,3)23-15(22)19-9-7-11-6-5-8-18(10-12(20)17-4)14(21)13(11)19/h5-6,11,13H,7-10H2,1-4H3,(H,17,20)/t11-,13-/m0/s1.
What are the key properties of tert-butyl (3aR,8aS)-7-[2-(methylamino)-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate?
tert-butyl (3aR,8aS)-7-[2-(methylamino)-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,8aS)-7-[2-(methylamino)-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate is sourced from PubChem (CID 23726561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).