(4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid

C9H12N2O4 — CID 66965684

IUPAC(4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid
SMILESC=CCON1C(=O)N2C[C@H]1C[C@H]2C(=O)O
InChIInChI=1S/C9H12N2O4/c1-2-3-15-11-6-4-7(8(12)13)10(5-6)9(11)14/h2,6-7H,1,3-5H2,(H,12,13)/t6-,7+/m1/s1
InChIKeyIXNJLVZCVDCEFA-RQJHMYQMSA-N
MW212.20 g/mol
LogP0.07
Rot. Bonds4

About (4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid

(4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid (PubChem CID 66965684) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is (4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid
PubChem CID66965684
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name(4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid
SMILESC=CCON1C(=O)N2C[C@H]1C[C@H]2C(=O)O
InChIInChI=1S/C9H12N2O4/c1-2-3-15-11-6-4-7(8(12)13)10(5-6)9(11)14/h2,6-7H,1,3-5H2,(H,12,13)/t6-,7+/m1/s1
InChIKeyIXNJLVZCVDCEFA-RQJHMYQMSA-N
XLogP0.07
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid with MolForge

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Related Compounds

7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 66965674
(4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid
CID 66965371
tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67980146
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 66870233
2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 123867900
(1R)-N-methyl-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 69345920
(1R)-N-benzyl-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 69346539
(2S,6S,8R)-9-phenylmethoxy-4-prop-2-enyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione
CID 134363386
2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid)
CID 167606100
4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
CID 18534717
[(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid
CID 122589197

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid?
The IUPAC name of (4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid (CID 66965684) is (4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid.
What is the SMILES notation for (4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid?
The canonical SMILES for (4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid is C=CCON1C(=O)N2C[C@H]1C[C@H]2C(=O)O.
What is the InChIKey of (4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid?
The InChIKey is IXNJLVZCVDCEFA-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-2-3-15-11-6-4-7(8(12)13)10(5-6)9(11)14/h2,6-7H,1,3-5H2,(H,12,13)/t6-,7+/m1/s1.
What are the key properties of (4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid?
(4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid is sourced from PubChem (CID 66965684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).