3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate

C8H15NO6 — CID 141132897

IUPAC3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate
SMILESCC1=C(C(=O)O)N2C(=O)CC2C1.O.O.O
InChIInChI=1S/C8H9NO3.3H2O/c1-4-2-5-3-6(10)9(5)7(4)8(11)12;;;/h5H,2-3H2,1H3,(H,11,12);3*1H2
InChIKeyNTJRNROTCBFOCT-UHFFFAOYSA-N
MW221.21 g/mol
LogP-2.12
Rot. Bonds1

About 3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate

3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate (PubChem CID 141132897) has the molecular formula C8H15NO6 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate.

Molecular Properties

Compound Name3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate
PubChem CID141132897
Molecular FormulaC8H15NO6
Molecular Weight221.21 g/mol
Exact Mass221.09
IUPAC Name3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate
SMILESCC1=C(C(=O)O)N2C(=O)CC2C1.O.O.O
InChIInChI=1S/C8H9NO3.3H2O/c1-4-2-5-3-6(10)9(5)7(4)8(11)12;;;/h5H,2-3H2,1H3,(H,11,12);3*1H2
InChIKeyNTJRNROTCBFOCT-UHFFFAOYSA-N
XLogP-2.12
TPSA152.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-2.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329076
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20545050
6-amino-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 45116197
3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70525417
3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67707724
(5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154413238
7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56989324
3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56630168
3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54323488
3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56619589
(5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70530819
8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54222235

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate?
The IUPAC name of 3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate (CID 141132897) is 3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate.
What is the SMILES notation for 3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate?
The canonical SMILES for 3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate is CC1=C(C(=O)O)N2C(=O)CC2C1.O.O.O.
What is the InChIKey of 3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate?
The InChIKey is NTJRNROTCBFOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3.3H2O/c1-4-2-5-3-6(10)9(5)7(4)8(11)12;;;/h5H,2-3H2,1H3,(H,11,12);3*1H2.
What are the key properties of 3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate?
3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate has a molecular weight of 221.21 g/mol, XLogP of -2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate is sourced from PubChem (CID 141132897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).