3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate

C19H24N2O5 — CID 171506438

IUPAC3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(=O)N(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H24N2O5/c1-19(2,3)26-18(24)21-14-9-10-15(21)16(22)20(11-14)17(23)25-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyUSWMFPOUAOQPNW-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.93
Rot. Bonds2

About 3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate

3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate (PubChem CID 171506438) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
PubChem CID171506438
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(=O)N(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H24N2O5/c1-19(2,3)26-18(24)21-14-9-10-15(21)16(22)20(11-14)17(23)25-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyUSWMFPOUAOQPNW-UHFFFAOYSA-N
XLogP2.93
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate with MolForge

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Related Compounds

tert-butyl 6-oxo-9-(2-oxo-2-phenylmethoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 146206836
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 176778283
3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate
CID 150984275
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617308
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
benzyl (5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopiperidine-1-carboxylate
CID 102030569
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617309
tert-butyl (2S)-2,6-dimethyl-4-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]piperazine-1-carboxylate
CID 175593373

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
The IUPAC name of 3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate (CID 171506438) is 3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
The canonical SMILES for 3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate is CC(C)(C)OC(=O)N1C2CCC1C(=O)N(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
The InChIKey is USWMFPOUAOQPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-19(2,3)26-18(24)21-14-9-10-15(21)16(22)20(11-14)17(23)25-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3.
What are the key properties of 3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate is sourced from PubChem (CID 171506438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).