tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

C12H20N2O3 — CID 126758495

IUPACtert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(=O)N1CC2CN(C(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C12H20N2O3/c1-8(15)13-5-9-6-14(10(9)7-13)11(16)17-12(2,3)4/h9-10H,5-7H2,1-4H3
InChIKeyQRXVVQLWENZTSX-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.08
Rot. Bonds

About tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 126758495) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID126758495
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(=O)N1CC2CN(C(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C12H20N2O3/c1-8(15)13-5-9-6-14(10(9)7-13)11(16)17-12(2,3)4/h9-10H,5-7H2,1-4H3
InChIKeyQRXVVQLWENZTSX-UHFFFAOYSA-N
XLogP1.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
CID 23532193
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl (2R,6S)-4-acetyl-2,6-dimethylpiperazine-1-carboxylate
CID 166542546
tert-butyl (1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 95396702
tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate
CID 164750456
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126750089
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168885528
ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 10664049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (CID 126758495) is tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is CC(=O)N1CC2CN(C(=O)OC(C)(C)C)C2C1.
What is the InChIKey of tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is QRXVVQLWENZTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8(15)13-5-9-6-14(10(9)7-13)11(16)17-12(2,3)4/h9-10H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 126758495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).