(5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C9H11NO3 — CID 141004342

IUPAC(5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC1(C)C=C(C(=O)O)N2C(=O)C[C@H]21
InChIInChI=1S/C9H11NO3/c1-9(2)4-5(8(12)13)10-6(9)3-7(10)11/h4,6H,3H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyUOFUDJHNXVXOMR-LURJTMIESA-N
MW181.19 g/mol
LogP0.60
Rot. Bonds1

About (5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 141004342) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID141004342
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC1(C)C=C(C(=O)O)N2C(=O)C[C@H]21
InChIInChI=1S/C9H11NO3/c1-9(2)4-5(8(12)13)10-6(9)3-7(10)11/h4,6H,3H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyUOFUDJHNXVXOMR-LURJTMIESA-N
XLogP0.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 151407509
4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18546771
potassium;hydride;7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174326654
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
CID 131713478
sodium;hydride;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173457866
N,N-dimethylacetamide;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 160504873
(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid
CID 172819810
3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56619589
(6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163938661
sodium (5S)-4-methoxycarbonyl-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 158309817
3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate
CID 141132897
(6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67921636

Frequently Asked Questions

What is the IUPAC name of (5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 141004342) is (5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC1(C)C=C(C(=O)O)N2C(=O)C[C@H]21.
What is the InChIKey of (5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is UOFUDJHNXVXOMR-LURJTMIESA-N. The full InChI is InChI=1S/C9H11NO3/c1-9(2)4-5(8(12)13)10-6(9)3-7(10)11/h4,6H,3H2,1-2H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 141004342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).