3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid

C13H20N2O5 — CID 84813116

IUPAC3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC2CC1C(=O)N2CCC(=O)O
InChIInChI=1S/C13H20N2O5/c1-13(2,3)20-12(19)15-7-8-6-9(15)11(18)14(8)5-4-10(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeySVGMBLDZGVAOEP-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.68
Rot. Bonds3

About 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid

3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid (PubChem CID 84813116) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid
PubChem CID84813116
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC2CC1C(=O)N2CCC(=O)O
InChIInChI=1S/C13H20N2O5/c1-13(2,3)20-12(19)15-7-8-6-9(15)11(18)14(8)5-4-10(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeySVGMBLDZGVAOEP-UHFFFAOYSA-N
XLogP0.68
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid with MolForge

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Related Compounds

tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 70641793
2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid
CID 84809114
tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98119975
tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 78318392
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-4-yl]acetic acid
CID 18985782
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 10220216
tert-butyl 6-oxo-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 138754833
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate
CID 176681029

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid?
The IUPAC name of 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid (CID 84813116) is 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid is CC(C)(C)OC(=O)N1CC2CC1C(=O)N2CCC(=O)O.
What is the InChIKey of 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid?
The InChIKey is SVGMBLDZGVAOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-13(2,3)20-12(19)15-7-8-6-9(15)11(18)14(8)5-4-10(16)17/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid?
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid has a molecular weight of 284.31 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid is sourced from PubChem (CID 84813116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).