(2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate

C19H24N4O5 — CID 146865606

IUPAC(2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(COC(=O)NCCC[NH3+])CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)[O-]
InChIInChI=1S/C19H24N4O5/c1-19(11-28-18(27)22-8-4-6-20)10-14-13(9-12-5-2-3-7-21-12)16(24)23(14)15(19)17(25)26/h2-3,5,7,9,14-15H,4,6,8,10-11,20H2,1H3,(H,22,27)(H,25,26)/b13-9+/t14?,15-,19-/m0/s1
InChIKeySLUPLIKXHLTMIU-LIXXIBLUSA-N
MW388.42 g/mol
LogP-1.44
Rot. Bonds7

About (2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate

(2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 146865606) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is (2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID146865606
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name(2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(COC(=O)NCCC[NH3+])CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)[O-]
InChIInChI=1S/C19H24N4O5/c1-19(11-28-18(27)22-8-4-6-20)10-14-13(9-12-5-2-3-7-21-12)16(24)23(14)15(19)17(25)26/h2-3,5,7,9,14-15H,4,6,8,10-11,20H2,1H3,(H,22,27)(H,25,26)/b13-9+/t14?,15-,19-/m0/s1
InChIKeySLUPLIKXHLTMIU-LIXXIBLUSA-N
XLogP-1.44
TPSA139.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 146865606) is (2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(COC(=O)NCCC[NH3+])CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)[O-].
What is the InChIKey of (2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SLUPLIKXHLTMIU-LIXXIBLUSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-19(11-28-18(27)22-8-4-6-20)10-14-13(9-12-5-2-3-7-21-12)16(24)23(14)15(19)17(25)26/h2-3,5,7,9,14-15H,4,6,8,10-11,20H2,1H3,(H,22,27)(H,25,26)/b13-9+/t14?,15-,19-/m0/s1.
What are the key properties of (2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 388.42 g/mol, XLogP of -1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6E)-3-(3-azaniumylpropylcarbamoyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 146865606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).