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

C18H29N3O4 — CID 23726636

IUPACtert-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
SMILESCNC(=O)CN1C/C=C\CC[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1=O
InChIInChI=1S/C18H29N3O4/c1-18(2,3)25-17(24)21-11-9-13-8-6-5-7-10-20(12-14(22)19-4)16(23)15(13)21/h5,7,13,15H,6,8-12H2,1-4H3,(H,19,22)/b7-5-/t13-,15-/m0/s1
InChIKeyTUKVVJDVUVSPIG-FRGQNTEPSA-N
MW351.45 g/mol
LogP1.54
Rot. Bonds2

About 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

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 (PubChem CID 23726636) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID23726636
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Nametert-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
SMILESCNC(=O)CN1C/C=C\CC[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1=O
InChIInChI=1S/C18H29N3O4/c1-18(2,3)25-17(24)21-11-9-13-8-6-5-7-10-20(12-14(22)19-4)16(23)15(13)21/h5,7,13,15H,6,8-12H2,1-4H3,(H,19,22)/b7-5-/t13-,15-/m0/s1
InChIKeyTUKVVJDVUVSPIG-FRGQNTEPSA-N
XLogP1.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131166758
tert-butyl 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 118638593
tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate
CID 23726912
tert-butyl (2S)-2-(methylamino)pyrrolidine-1-carboxylate
CID 68972263
tert-butyl (1R,5S)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 86655974
tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 140855256
tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 69191573
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylate
CID 141408169
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)CN1C/C=C\CC[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1=O.
What is the InChIKey of 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?
The InChIKey is TUKVVJDVUVSPIG-FRGQNTEPSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-18(2,3)25-17(24)21-11-9-13-8-6-5-7-10-20(12-14(22)19-4)16(23)15(13)21/h5,7,13,15H,6,8-12H2,1-4H3,(H,19,22)/b7-5-/t13-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 351.45 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23726636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).