tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

C18H24N2O4 — CID 67979908

IUPACtert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-16(21)15-10-9-14-11-19(15)17(22)20(14)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyAVQWCTQVYKADQO-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.73
Rot. Bonds4

About tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 67979908) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID67979908
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-16(21)15-10-9-14-11-19(15)17(22)20(14)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyAVQWCTQVYKADQO-UHFFFAOYSA-N
XLogP2.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
tert-butyl (5S)-2-oxo-5-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 118073932
tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67980146
tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate
CID 123677137
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 140620393
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
CID 123973399
tert-butyl (2R,4R)-4-methyl-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]pyrrolidine-1-carboxylate
CID 157255105
tert-butyl N-[2-[[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propan-2-ylcarbamate
CID 118084565
tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 123179489
tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid
CID 118073947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 67979908) is tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is CC(C)(C)OC(=O)C1CCC2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is AVQWCTQVYKADQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)24-16(21)15-10-9-14-11-19(15)17(22)20(14)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3.
What are the key properties of tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 67979908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).