2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid

C12H18N2O5 — CID 84809114

IUPAC2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1C2CC1C(=O)N(CC(=O)O)C2
InChIInChI=1S/C12H18N2O5/c1-12(2,3)19-11(18)14-7-4-8(14)10(17)13(5-7)6-9(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyFCRLNKMTJLOXFF-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.29
Rot. Bonds2

About 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid

2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid (PubChem CID 84809114) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid
PubChem CID84809114
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1C2CC1C(=O)N(CC(=O)O)C2
InChIInChI=1S/C12H18N2O5/c1-12(2,3)19-11(18)14-7-4-8(14)10(17)13(5-7)6-9(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyFCRLNKMTJLOXFF-UHFFFAOYSA-N
XLogP0.29
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid with MolForge

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Related Compounds

3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid
CID 84813116
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate
CID 176675535
2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3-propylpiperazin-1-yl]acetic acid
CID 11301034
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
CID 123266281
tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 69445076
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 16638515
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 58094718
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid?
The IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid (CID 84809114) is 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid is CC(C)(C)OC(=O)N1C2CC1C(=O)N(CC(=O)O)C2.
What is the InChIKey of 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid?
The InChIKey is FCRLNKMTJLOXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-12(2,3)19-11(18)14-7-4-8(14)10(17)13(5-7)6-9(15)16/h7-8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid?
2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid has a molecular weight of 270.28 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid is sourced from PubChem (CID 84809114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).