tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate

C12H19NO4 — CID 118414755

IUPACtert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2CCC2C1CO
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9(6-14)7-4-5-8(7)10(13)15/h7-9,14H,4-6H2,1-3H3
InChIKeyANNSVMROWSPSMQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.15
Rot. Bonds1

About tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate

tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 118414755) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID118414755
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2CCC2C1CO
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9(6-14)7-4-5-8(7)10(13)15/h7-9,14H,4-6H2,1-3H3
InChIKeyANNSVMROWSPSMQ-UHFFFAOYSA-N
XLogP1.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 118414755) is tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)C2CCC2C1CO.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is ANNSVMROWSPSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9(6-14)7-4-5-8(7)10(13)15/h7-9,14H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate?
tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 118414755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).